TY  - DATA
AU  - Penjišević, Jelena 
AU  - Šukalović, Vladimir 
AU  - Dukić-Stefanović, Slađana
AU  - Deuther-Conrad, Winnie
AU  - Andrić, Deana 
AU  - Kostić-Rajačić, Slađana
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5845
AB  - Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.
PB  - Elsevier
T2  - Arabian Journal of Chemistry
T1  - Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636
VL  - 16
IS  - 4
SP  - 104636
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5845
ER  - 

@misc{
author = "Penjišević, Jelena  and Šukalović, Vladimir  and Dukić-Stefanović, Slađana and Deuther-Conrad, Winnie and Andrić, Deana  and Kostić-Rajačić, Slađana",
abstract = "Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.",
publisher = "Elsevier",
journal = "Arabian Journal of Chemistry",
title = "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636",
volume = "16",
number = "4",
pages = "104636",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5845"
}

Penjišević, J., Šukalović, V., Dukić-Stefanović, S., Deuther-Conrad, W., Andrić, D.,& Kostić-Rajačić, S..Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry
Elsevier., 16(4), 104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845

Penjišević J, Šukalović V, Dukić-Stefanović S, Deuther-Conrad W, Andrić D, Kostić-Rajačić S. Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry.16(4):104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

Penjišević, Jelena , Šukalović, Vladimir , Dukić-Stefanović, Slađana, Deuther-Conrad, Winnie, Andrić, Deana , Kostić-Rajačić, Slađana, "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636" in Arabian Journal of Chemistry, 16, no. 4:104636,
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

TY  - DATA
AU  - Aleksić, Jovana
AU  - Stojanović, Milovan
AU  - Bošković, Jakša
AU  - Baranac-Stojanović, Marija
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5846
AB  - We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.
PB  - Royal Society of Chemistry
T2  - Organic & Biomolecular Chemistry
T1  - Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F
VL  - 21
IS  - 6
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5846
ER  - 

@misc{
author = "Aleksić, Jovana and Stojanović, Milovan and Bošković, Jakša and Baranac-Stojanović, Marija",
abstract = "We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.",
publisher = "Royal Society of Chemistry",
journal = "Organic & Biomolecular Chemistry",
title = "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F",
volume = "21",
number = "6",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5846"
}

Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M..Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846

Aleksić J, Stojanović M, Bošković J, Baranac-Stojanović M. Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry.21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

Aleksić, Jovana, Stojanović, Milovan, Bošković, Jakša, Baranac-Stojanović, Marija, "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F" in Organic & Biomolecular Chemistry, 21, no. 6,
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

TY  - JOUR
AU  - Đurašinović, Tatjana
AU  - Lopandić, Zorana
AU  - Protić-Rosić, Isidora
AU  - Nešić, Andrijana
AU  - Trbojević-Ivić, Jovana
AU  - Jappe, Uta
AU  - Gavrović-Jankulović, Marija
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6338
AB  - Banana allergy is often associated with the pollen and latex allergies, which led us to the  hypothesis that some yet unidentified banana allergen could provide a basis of the latex-pollen-fruit syndrome. S-adenosyl-L-homocysteine hydrolase (SAHH) was recently identified in the literature as a novel plant allergen. This study aimed to assess the allergenic potential of the naturally occurring banana SAHH (nSAHH) and its recombinant homolog produced in E. coli (rSAHH). nSAHH showed IgE reactivity with a serum pool of twelve banana-allergic persons,
while rSAHH displayed IgE reactivity in ten out of the twelve tested patients. Five linear B-cell epitopes were identified on the rSAHH surface, exhibiting ≥ 90 % sequence homology with relevant plant SAHH allergens. Our findings have elucidated SAHH as a novel plant panallergen, underlying the cross-reactivity between plant derived food and respiratory allergens, confirming our initial hypothesis.
PB  - Elsevier
T2  - Food Chemistry
T1  - Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen
VL  - 437
SP  - 137782
DO  - 10.1016/j.foodchem.2023.137782
ER  - 

@article{
author = "Đurašinović, Tatjana and Lopandić, Zorana and Protić-Rosić, Isidora and Nešić, Andrijana and Trbojević-Ivić, Jovana and Jappe, Uta and Gavrović-Jankulović, Marija",
year = "2024",
abstract = "Banana allergy is often associated with the pollen and latex allergies, which led us to the  hypothesis that some yet unidentified banana allergen could provide a basis of the latex-pollen-fruit syndrome. S-adenosyl-L-homocysteine hydrolase (SAHH) was recently identified in the literature as a novel plant allergen. This study aimed to assess the allergenic potential of the naturally occurring banana SAHH (nSAHH) and its recombinant homolog produced in E. coli (rSAHH). nSAHH showed IgE reactivity with a serum pool of twelve banana-allergic persons,
while rSAHH displayed IgE reactivity in ten out of the twelve tested patients. Five linear B-cell epitopes were identified on the rSAHH surface, exhibiting ≥ 90 % sequence homology with relevant plant SAHH allergens. Our findings have elucidated SAHH as a novel plant panallergen, underlying the cross-reactivity between plant derived food and respiratory allergens, confirming our initial hypothesis.",
publisher = "Elsevier",
journal = "Food Chemistry",
title = "Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen",
volume = "437",
pages = "137782",
doi = "10.1016/j.foodchem.2023.137782"
}

Đurašinović, T., Lopandić, Z., Protić-Rosić, I., Nešić, A., Trbojević-Ivić, J., Jappe, U.,& Gavrović-Jankulović, M.. (2024). Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen. in Food Chemistry
Elsevier., 437, 137782.
https://doi.org/10.1016/j.foodchem.2023.137782

Đurašinović T, Lopandić Z, Protić-Rosić I, Nešić A, Trbojević-Ivić J, Jappe U, Gavrović-Jankulović M. Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen. in Food Chemistry. 2024;437:137782.
doi:10.1016/j.foodchem.2023.137782 .

Đurašinović, Tatjana, Lopandić, Zorana, Protić-Rosić, Isidora, Nešić, Andrijana, Trbojević-Ivić, Jovana, Jappe, Uta, Gavrović-Jankulović, Marija, "Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen" in Food Chemistry, 437 (2024):137782,
https://doi.org/10.1016/j.foodchem.2023.137782 . .

TY  - JOUR
AU  - Milenković, Mila
AU  - Ciasca, Gabriele
AU  - Bonasera, Aurelio
AU  - Scopelliti, Michelangelo
AU  - Marković, Olivera
AU  - Verbić, Tatjana
AU  - Todorović Marković, Biljana
AU  - Jovanović, Svetlana
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6303
AB  - The widespread abuse of traditional antibiotics has led to a global rise in antibiotic-resistant bacteria, which give 
in return unprecedented health risks. Therefore, there is a large and urgent need for the development of new, 
smart antibacterial agents able to efficiently kill or inhibit bacterial growth. In this study, we investigated the 
antibacterial activity of S, N-doped Graphene Quantum Dots (GQDs) as a light-triggered antibacterial agent. 
Gamma irradiation was employed as a tool to achieve one-step modification of GQDs in the presence of L cysteine amino acid as a source of heteroatoms. X-ray Photoelectron Spectroscopy (XPS), nuclear magnetic 
resonance (NMR), and zeta potential measurements provided the necessary data to clarify the structure of 
modified dots and verify the introduction of both S- and N-atoms in GQDs structure, but also severe changes in 
the aromatic, sp2 domains. Namely, γ-irradiation caused a bonding of S atoms in 1.14 at.% mainly as thiol 
groups, and N in 1.81 at.% as amino groups, but sp2 contribution in GQD structure was lowered from 63.00 to 
4.86 at.%, as measured in dots irradiated at a dose of 200 kGy. Fluorescence quenching measurements showed 
that L-cysteine-modified dots are able to bind to human serum albumin. The antibacterial activity of GQDs 
combined with 1 and 6 h of blue light (470 nm) irradiation was tested against 8 bacterial strains. GQD-cys-25 
sample provided the best results, with minimum inhibitory concentration (MIC) as low as 125 μg/mL against 
S. aureus, E. faecalis, and E. coli after only 1 h of blue light exposure.
PB  - Elsevier
T2  - Journal of Photochemistry & Photobiology, B: Biology
T1  - Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects
VL  - 250
SP  - 112818
DO  - 10.1016/j.jphotobiol.2023.112818
ER  - 

@article{
author = "Milenković, Mila and Ciasca, Gabriele and Bonasera, Aurelio and Scopelliti, Michelangelo and Marković, Olivera and Verbić, Tatjana and Todorović Marković, Biljana and Jovanović, Svetlana",
year = "2024",
abstract = "The widespread abuse of traditional antibiotics has led to a global rise in antibiotic-resistant bacteria, which give 
in return unprecedented health risks. Therefore, there is a large and urgent need for the development of new, 
smart antibacterial agents able to efficiently kill or inhibit bacterial growth. In this study, we investigated the 
antibacterial activity of S, N-doped Graphene Quantum Dots (GQDs) as a light-triggered antibacterial agent. 
Gamma irradiation was employed as a tool to achieve one-step modification of GQDs in the presence of L cysteine amino acid as a source of heteroatoms. X-ray Photoelectron Spectroscopy (XPS), nuclear magnetic 
resonance (NMR), and zeta potential measurements provided the necessary data to clarify the structure of 
modified dots and verify the introduction of both S- and N-atoms in GQDs structure, but also severe changes in 
the aromatic, sp2 domains. Namely, γ-irradiation caused a bonding of S atoms in 1.14 at.% mainly as thiol 
groups, and N in 1.81 at.% as amino groups, but sp2 contribution in GQD structure was lowered from 63.00 to 
4.86 at.%, as measured in dots irradiated at a dose of 200 kGy. Fluorescence quenching measurements showed 
that L-cysteine-modified dots are able to bind to human serum albumin. The antibacterial activity of GQDs 
combined with 1 and 6 h of blue light (470 nm) irradiation was tested against 8 bacterial strains. GQD-cys-25 
sample provided the best results, with minimum inhibitory concentration (MIC) as low as 125 μg/mL against 
S. aureus, E. faecalis, and E. coli after only 1 h of blue light exposure.",
publisher = "Elsevier",
journal = "Journal of Photochemistry & Photobiology, B: Biology",
title = "Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects",
volume = "250",
pages = "112818",
doi = "10.1016/j.jphotobiol.2023.112818"
}

Milenković, M., Ciasca, G., Bonasera, A., Scopelliti, M., Marković, O., Verbić, T., Todorović Marković, B.,& Jovanović, S.. (2024). Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects. in Journal of Photochemistry & Photobiology, B: Biology
Elsevier., 250, 112818.
https://doi.org/10.1016/j.jphotobiol.2023.112818

Milenković M, Ciasca G, Bonasera A, Scopelliti M, Marković O, Verbić T, Todorović Marković B, Jovanović S. Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects. in Journal of Photochemistry & Photobiology, B: Biology. 2024;250:112818.
doi:10.1016/j.jphotobiol.2023.112818 .

Milenković, Mila, Ciasca, Gabriele, Bonasera, Aurelio, Scopelliti, Michelangelo, Marković, Olivera, Verbić, Tatjana, Todorović Marković, Biljana, Jovanović, Svetlana, "Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects" in Journal of Photochemistry & Photobiology, B: Biology, 250 (2024):112818,
https://doi.org/10.1016/j.jphotobiol.2023.112818 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
PY  - 2023-11-04
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6294
AB  - Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.
PB  - Serbian Chemical Society
T1  - Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid
SP  - 110
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6294
ER  - 

@conference{
author = "Veljković, Dušan Ž.",
year = "2023-11-04",
abstract = "Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.",
publisher = "Serbian Chemical Society",
title = "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid",
pages = "110",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6294"
}

Veljković, D. Ž.. (2023-11-04). Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. 
Serbian Chemical Society., 110.
https://hdl.handle.net/21.15107/rcub_cherry_6294

Veljković DŽ. Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. 2023;:110.
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

Veljković, Dušan Ž., "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid" (2023-11-04):110,
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Đunović, Aleksandra
PY  - 2023-11-04
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6295
AB  - It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).
PB  - Serbian Chemical Society
T1  - Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules
SP  - 104
EP  - 104
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6295
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Đunović, Aleksandra",
year = "2023-11-04",
abstract = "It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is considered to be. The presence of halogens in the
molecule significantly affects the charge distribution, and thus the sensitivity. However,
the exact influence depends on the type of halogen due to their different strength of
electron-withdrawing effect.[2]
In this work, electrostatic potential maps were calculated for the optimized geometries
of 1-halo-2,4,6-trinitrobenzene, 1,3-dihalo-2,4,6-trinitrobenzene and 1,3,5-trihalo-2,4,6
-trinitrobenzene. The geometry optimizations were obtained using the PBEPBE/6-
311G** level of theory in the Gaussian program. Calculations were made with and
without the inclusion of GD3BJ dispersion. The wfn files used in the WFA-SAS program
to obtain electrostatic potential maps for the mentioned molecules were obtained using
the same combination of method and basis set.
The results showed that within groups of molecules containing the same number of
halogen substituents, the value of the positive potential above the central region of the
molecule is the highest in cases where the substituent is fluorine. There is a decrease in
value as the substituents change in the direction from fluorine to iodine, with the largest
decrease being recorded in the case of 1,3,5-trihalo-2,4,6-trinitrobenzene. The obtained
results are in accordance with the strength of electron-withdrawing effect of the halogen
elements. There is also a noticeable trend of the increase in positive electrostatic
potential values with the increase in the number of halogen substituents (with the
exception of the sequence in which chlorine is the substituent).",
publisher = "Serbian Chemical Society",
title = "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules",
pages = "104-104",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6295"
}

Veljković, D. Ž.,& Đunović, A.. (2023-11-04). Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. 
Serbian Chemical Society., 104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295

Veljković DŽ, Đunović A. Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules. 2023;:104-104.
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

Veljković, Dušan Ž., Đunović, Aleksandra, "Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules" (2023-11-04):104-104,
https://hdl.handle.net/21.15107/rcub_cherry_6295 .

TY  - JOUR
AU  - Veljković, Dušan
AU  - Kretić, Danijela
AU  - Veljković, Ivana
PY  - 2023-08-18
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6290
AB  - Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the
ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic
potential above the central areas of the molecular surface is related to high sensitivity towards the
detonation of high-energy molecules. Coordination compounds offer additional structural features
that can be used for the adjustment of the electrostatic potential values and sensitivity towards
detonation of this class of HEM compounds. By a careful combination of the transition metal atoms
and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on
the surface of the chelate complexes. Here we combined Density Functional Theory calculations
with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2
O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the
Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP)
showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of
the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy
molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which
confirms the high-energy properties of this compound. The results also indicated that the addition
of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of
high-energy coordination compounds.
T2  - https://www.mdpi.com/2624-8549/5/3/126
T1  - Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations
VL  - 5
DO  - https://doi.org/10.3390/chemistry5030126
ER  - 

@article{
author = "Veljković, Dušan and Kretić, Danijela and Veljković, Ivana",
year = "2023-08-18",
abstract = "Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the
ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic
potential above the central areas of the molecular surface is related to high sensitivity towards the
detonation of high-energy molecules. Coordination compounds offer additional structural features
that can be used for the adjustment of the electrostatic potential values and sensitivity towards
detonation of this class of HEM compounds. By a careful combination of the transition metal atoms
and ligands, it is possible to achieve a fine-tuning of the values of the electrostatic potential on
the surface of the chelate complexes. Here we combined Density Functional Theory calculations
with experimental data to evaluate the high-energy properties of tris(3-nitropentane-2,4-dionato-κ2
O,O′) (nitro-tris(acetylacetonato)) complexes of Cr(III), Mn(III), Fe(III), and Co(III). Analysis of the
Bond Dissociation Energies (BDE) of the C-NO2 bonds and Molecular Electrostatic Potentials (MEP)
showed that these compounds may act as HEM molecules. Analysis of IR spectra and initiation of
the Co(AcAc-NO2)3 complex in the open flame confirmed that these compounds act as high-energy
molecules. The measured heat of combustion for the Co(AcAc-NO2)3 complex was 14,133 J/g, which
confirms the high-energy properties of this compound. The results also indicated that the addition
of chelate rings may be used as a new tool for controlling the sensitivity towards the detonation of
high-energy coordination compounds.",
journal = "https://www.mdpi.com/2624-8549/5/3/126",
title = "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations",
volume = "5",
doi = "https://doi.org/10.3390/chemistry5030126"
}

Veljković, D., Kretić, D.,& Veljković, I.. (2023-08-18). Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in https://www.mdpi.com/2624-8549/5/3/126, 5.
https://doi.org/https://doi.org/10.3390/chemistry5030126

Veljković D, Kretić D, Veljković I. Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations. in https://www.mdpi.com/2624-8549/5/3/126. 2023;5.
doi:https://doi.org/10.3390/chemistry5030126 .

Veljković, Dušan, Kretić, Danijela, Veljković, Ivana, "Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations" in https://www.mdpi.com/2624-8549/5/3/126, 5 (2023-08-18),
https://doi.org/https://doi.org/10.3390/chemistry5030126 . .

TY  - CONF
AU  - Veljković, Dušan Ž.
PY  - 2023-06-14
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
AB  - Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.
PB  - Serbian Crystallographic Society
C3  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
T1  - STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6291
ER  - 

@conference{
author = "Veljković, Dušan Ž.",
year = "2023-06-14",
abstract = "Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.",
publisher = "Serbian Crystallographic Society",
journal = "https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf",
title = "STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

Veljković, D. Ž.. (2023-06-14). STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6291

Veljković DŽ. STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

Veljković, Dušan Ž., "STRONG HYDROGEN BONDS INVOLVING CARBON ATOM AS HYDROGEN ATOM ACCEPTOR" in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf (2023-06-14),
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

TY  - CONF
AU  - Veljković, Dušan Ž.
PY  - 2023-06-14
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6292
PB  - Serbian Crystallographic Society
C3  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
T1  - THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6292
ER  - 

@conference{
author = "Veljković, Dušan Ž.",
year = "2023-06-14",
publisher = "Serbian Crystallographic Society",
journal = "https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf",
title = "THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6292"
}

Veljković, D. Ž.. (2023-06-14). THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
Serbian Crystallographic Society., 55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292

Veljković DŽ. THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES. in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf. 2023;:55-55.
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

Veljković, Dušan Ž., "THEORETICAL STUDIES OF Se...Se INTERACTION IN CRYSTAL STRUCTURES" in https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf (2023-06-14):55-55,
https://hdl.handle.net/21.15107/rcub_cherry_6292 .

TY  - JOUR
AU  - Chrienova, Zofia
AU  - Rysanek, David
AU  - Novak, Josef
AU  - Vasicova, Pavla
AU  - Oleksak, Patrik
AU  - Andrys, Rudolf
AU  - Skarka, Adam
AU  - Dumanovic, Jelena
AU  - Milovanovic, Zoran
AU  - Jacevic, Vesna
AU  - Chvojkova, Marketa
AU  - Holubova, Kristina
AU  - Vales, Karel
AU  - Skoupilova, Veronika
AU  - Valko, Marian
AU  - Jomova, Klaudia
AU  - Alomar, Suliman Y.
AU  - Botelho, Fernanda D.
AU  - Franca, Tanos C. C.
AU  - Kuca, Kamil
AU  - Hodny, Zdenek
AU  - Nepovimova, Eugenie
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6376
AB  - Frentizole is immunosuppressive drug with low acute toxicity and lifespan-prolonging effect. Recently, frentizole´s potential to disrupt toxic amyloid β (Aβ) - Aβ-binding alcohol dehydrogenase (ABAD) interaction in mitochondria in Alzheimer´s brains has been revealed. Another broadly studied drug with anti-aging and immunosuppressive properties is an mTOR inhibitor – rapamycin. Since we do not yet precisely know what is behind the lifespan-prolonging effect of rapamycin and frentizole, whether it is the ability to inhibit the mTOR signaling pathway, reduction in mitochondrial toxicity, immunosuppressive effect, or a combination of all of them, we have decided within our previous work to dock the entire in-house library of almost 240 Aβ-ABAD modulators into the FKBP-rapamycin-binding (FRB) domain of mTOR in order to interlink mTOR-centric and mitochondrial free radical-centric theories of aging and thus to increase the chances of success. Based on the results of the docking study, molecular dynamic simulation and MM-PBSA calculations, we have selected nine frentizole-like compounds (1 – 9). Subsequently, we have determined their real physical-chemical properties (logP, logD, pKa and solubility in water and buffer), cytotoxic/cytostatic, mTOR inhibitory, and in vitro anti-senescence (senolytic and senomorphic) effects. Finally, the three best candidates (4, 8, and 9) have been forwarded for in vivo safety studies to assess their acute toxicity and pharmacokinetic properties. Based on obtained results, only compound 4 demonstrated the best results within in vitro testing, the ability to cross the blood-brain barrier and the lowest acute toxicity (LD50 in male mice 559 mg/kg; LD50 in female mice 575 mg/kg).
PB  - Elsevier
T2  - Biomedicine & Pharmacotherapy
VL  - 167
SP  - 115600
DO  - 10.1016/j.biopha.2023.115600
ER  - 

@article{
author = "Chrienova, Zofia and Rysanek, David and Novak, Josef and Vasicova, Pavla and Oleksak, Patrik and Andrys, Rudolf and Skarka, Adam and Dumanovic, Jelena and Milovanovic, Zoran and Jacevic, Vesna and Chvojkova, Marketa and Holubova, Kristina and Vales, Karel and Skoupilova, Veronika and Valko, Marian and Jomova, Klaudia and Alomar, Suliman Y. and Botelho, Fernanda D. and Franca, Tanos C. C. and Kuca, Kamil and Hodny, Zdenek and Nepovimova, Eugenie",
year = "2023",
abstract = "Frentizole is immunosuppressive drug with low acute toxicity and lifespan-prolonging effect. Recently, frentizole´s potential to disrupt toxic amyloid β (Aβ) - Aβ-binding alcohol dehydrogenase (ABAD) interaction in mitochondria in Alzheimer´s brains has been revealed. Another broadly studied drug with anti-aging and immunosuppressive properties is an mTOR inhibitor – rapamycin. Since we do not yet precisely know what is behind the lifespan-prolonging effect of rapamycin and frentizole, whether it is the ability to inhibit the mTOR signaling pathway, reduction in mitochondrial toxicity, immunosuppressive effect, or a combination of all of them, we have decided within our previous work to dock the entire in-house library of almost 240 Aβ-ABAD modulators into the FKBP-rapamycin-binding (FRB) domain of mTOR in order to interlink mTOR-centric and mitochondrial free radical-centric theories of aging and thus to increase the chances of success. Based on the results of the docking study, molecular dynamic simulation and MM-PBSA calculations, we have selected nine frentizole-like compounds (1 – 9). Subsequently, we have determined their real physical-chemical properties (logP, logD, pKa and solubility in water and buffer), cytotoxic/cytostatic, mTOR inhibitory, and in vitro anti-senescence (senolytic and senomorphic) effects. Finally, the three best candidates (4, 8, and 9) have been forwarded for in vivo safety studies to assess their acute toxicity and pharmacokinetic properties. Based on obtained results, only compound 4 demonstrated the best results within in vitro testing, the ability to cross the blood-brain barrier and the lowest acute toxicity (LD50 in male mice 559 mg/kg; LD50 in female mice 575 mg/kg).",
publisher = "Elsevier",
journal = "Biomedicine & Pharmacotherapy",
volume = "167",
pages = "115600",
doi = "10.1016/j.biopha.2023.115600"
}

Chrienova, Z., Rysanek, D., Novak, J., Vasicova, P., Oleksak, P., Andrys, R., Skarka, A., Dumanovic, J., Milovanovic, Z., Jacevic, V., Chvojkova, M., Holubova, K., Vales, K., Skoupilova, V., Valko, M., Jomova, K., Alomar, S. Y., Botelho, F. D., Franca, T. C. C., Kuca, K., Hodny, Z.,& Nepovimova, E.. (2023). in Biomedicine & Pharmacotherapy
Elsevier., 167, 115600.
https://doi.org/10.1016/j.biopha.2023.115600

Chrienova Z, Rysanek D, Novak J, Vasicova P, Oleksak P, Andrys R, Skarka A, Dumanovic J, Milovanovic Z, Jacevic V, Chvojkova M, Holubova K, Vales K, Skoupilova V, Valko M, Jomova K, Alomar SY, Botelho FD, Franca TCC, Kuca K, Hodny Z, Nepovimova E. in Biomedicine & Pharmacotherapy. 2023;167:115600.
doi:10.1016/j.biopha.2023.115600 .

Chrienova, Zofia, Rysanek, David, Novak, Josef, Vasicova, Pavla, Oleksak, Patrik, Andrys, Rudolf, Skarka, Adam, Dumanovic, Jelena, Milovanovic, Zoran, Jacevic, Vesna, Chvojkova, Marketa, Holubova, Kristina, Vales, Karel, Skoupilova, Veronika, Valko, Marian, Jomova, Klaudia, Alomar, Suliman Y., Botelho, Fernanda D., Franca, Tanos C. C., Kuca, Kamil, Hodny, Zdenek, Nepovimova, Eugenie, in Biomedicine & Pharmacotherapy, 167 (2023):115600,
https://doi.org/10.1016/j.biopha.2023.115600 . .

TY  - JOUR
AU  - Zrilić, Sonja
AU  - (Andrić) Živković, Jelena
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - n/a
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja and (Andrić) Živković, Jelena and Zarić, Snežana",
year = "2023",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "n/a",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S., (Andrić) Živković, J.,& Zarić, S.. (2023). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., n/a.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić S, (Andrić) Živković J, Zarić S. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2023;n/a.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja, (Andrić) Živković, Jelena, Zarić, Snežana, "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, n/a (2023),
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - CONF
AU  - Fotirić Akšić, Milica
AU  - Rabrenović, Biljana
AU  - Gašić, Uroš
AU  - Dabic Zagorac, Dragana
AU  - Natić, Maja
AU  - Meland, Mekjell
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6374
AB  - The variation in analyzed content of the studied chemical compounds inNorwegianraspberryseedshelpedusdifferentiateexaminedcultivars andprovedthat thekernel`scompositionwasattributedtogenetic factors.Besides, accordingtopolyphenolicandfattyacidsprofile,canbeconcludedthatraspberryseeds canbeusedfortheproductionof`functionalfood`.
C3  - V Balkan Symposium on Fruit Growing, Zagreb, Croatia, June 18-21, 2023
T1  - Bioactive compounds of seeds from raspberry (Rubus idaeus L.) cultivars grown under the Norwegian conditions
ER  - 

@conference{
author = "Fotirić Akšić, Milica and Rabrenović, Biljana and Gašić, Uroš and Dabic Zagorac, Dragana and Natić, Maja and Meland, Mekjell",
year = "2023",
abstract = "The variation in analyzed content of the studied chemical compounds inNorwegianraspberryseedshelpedusdifferentiateexaminedcultivars andprovedthat thekernel`scompositionwasattributedtogenetic factors.Besides, accordingtopolyphenolicandfattyacidsprofile,canbeconcludedthatraspberryseeds canbeusedfortheproductionof`functionalfood`.",
journal = "V Balkan Symposium on Fruit Growing, Zagreb, Croatia, June 18-21, 2023",
title = "Bioactive compounds of seeds from raspberry (Rubus idaeus L.) cultivars grown under the Norwegian conditions"
}

Fotirić Akšić, M., Rabrenović, B., Gašić, U., Dabic Zagorac, D., Natić, M.,& Meland, M.. (2023). Bioactive compounds of seeds from raspberry (Rubus idaeus L.) cultivars grown under the Norwegian conditions. in V Balkan Symposium on Fruit Growing, Zagreb, Croatia, June 18-21, 2023.

Fotirić Akšić M, Rabrenović B, Gašić U, Dabic Zagorac D, Natić M, Meland M. Bioactive compounds of seeds from raspberry (Rubus idaeus L.) cultivars grown under the Norwegian conditions. in V Balkan Symposium on Fruit Growing, Zagreb, Croatia, June 18-21, 2023. 2023;..

Fotirić Akšić, Milica, Rabrenović, Biljana, Gašić, Uroš, Dabic Zagorac, Dragana, Natić, Maja, Meland, Mekjell, "Bioactive compounds of seeds from raspberry (Rubus idaeus L.) cultivars grown under the Norwegian conditions" in V Balkan Symposium on Fruit Growing, Zagreb, Croatia, June 18-21, 2023 (2023).

TY  - JOUR
AU  - Jovanović-Cvetković, Tatjana
AU  - Sredojević, Milica
AU  - Natić, Maja
AU  - Grbić, Rada
AU  - Akšić, Milica Fotirić
AU  - Ercisli, Sezai
AU  - Cvetković, Miljan
PY  - 2023
UR  - https://www.mdpi.com/2223-7747/12/4/695
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6178
AB  - Viticulture is of great economic importance in the southern part of Bosnia and Herzegovina, thanks to favorable climatic conditions and a long-standing tradition of growing vines. The assortment is dominated by international varieties, as well as some autochthonous and domesticated varieties. The subject of the research is the analysis of the quality of Cabernet Sauvignon, Merlot, Vranac, and Blatina varieties at two localities in Herzegovina during the period 2020–2021. The paper examined the most important economic and technological characteristics, grape quality, and berry phenolic profile. A particularly pronounced variation of the tested characteristics during the research period was observed in the Merlot and Blatina varieties, while the Cabernet Sauvignon and Vranac varieties showed a slightly higher stability of the tested characteristics. Poorer grape quality during the research period was registered with the Blatina variety, which can be considered a varietal characteristic to some extent. The analyzed grape varieties were rich in polyphenols, and the impact of grape variety on the berry phenolic profiles was confirmed. The most abundant polyphenols in the analyzed grape samples were quercetin 3-O-glucoside and catechin gallate, followed by kaempferol 3-O-glucoside. The highest values of polyphenols were found mainly in the samples originating from Trebinje. Indigenous Balkan grape varieties (Vranac and Blatina) stood out with particularly high contents of some phenolics. Research has shown that climatic conditions have a significant influence on the most important characteristics of grapes, which are conditioned by genotypic specificities. The conditions for growing vines in the conditions of Herzegovina enable high quality in the production of grapes, especially the Cabernet Sauvignon and Vranac varieties. The autochthonous variety Blatina shows significant variations in grape quality during the test period, which was confirmed by the results of a larger number of studies in the previous period.
PB  - MDPI
T2  - Plants
T1  - Exploration and Comparison of the Behavior of Some Indigenous and International Varieties (Vitis vinifera L.) Grown in Climatic Conditions of Herzegovina: The Influence of Variety and Vintage on Physico-Chemical Characteristics of Grapes
VL  - 12
IS  - 4
SP  - 695
DO  - 10.3390/plants12040695
ER  - 

@article{
author = "Jovanović-Cvetković, Tatjana and Sredojević, Milica and Natić, Maja and Grbić, Rada and Akšić, Milica Fotirić and Ercisli, Sezai and Cvetković, Miljan",
year = "2023",
abstract = "Viticulture is of great economic importance in the southern part of Bosnia and Herzegovina, thanks to favorable climatic conditions and a long-standing tradition of growing vines. The assortment is dominated by international varieties, as well as some autochthonous and domesticated varieties. The subject of the research is the analysis of the quality of Cabernet Sauvignon, Merlot, Vranac, and Blatina varieties at two localities in Herzegovina during the period 2020–2021. The paper examined the most important economic and technological characteristics, grape quality, and berry phenolic profile. A particularly pronounced variation of the tested characteristics during the research period was observed in the Merlot and Blatina varieties, while the Cabernet Sauvignon and Vranac varieties showed a slightly higher stability of the tested characteristics. Poorer grape quality during the research period was registered with the Blatina variety, which can be considered a varietal characteristic to some extent. The analyzed grape varieties were rich in polyphenols, and the impact of grape variety on the berry phenolic profiles was confirmed. The most abundant polyphenols in the analyzed grape samples were quercetin 3-O-glucoside and catechin gallate, followed by kaempferol 3-O-glucoside. The highest values of polyphenols were found mainly in the samples originating from Trebinje. Indigenous Balkan grape varieties (Vranac and Blatina) stood out with particularly high contents of some phenolics. Research has shown that climatic conditions have a significant influence on the most important characteristics of grapes, which are conditioned by genotypic specificities. The conditions for growing vines in the conditions of Herzegovina enable high quality in the production of grapes, especially the Cabernet Sauvignon and Vranac varieties. The autochthonous variety Blatina shows significant variations in grape quality during the test period, which was confirmed by the results of a larger number of studies in the previous period.",
publisher = "MDPI",
journal = "Plants",
title = "Exploration and Comparison of the Behavior of Some Indigenous and International Varieties (Vitis vinifera L.) Grown in Climatic Conditions of Herzegovina: The Influence of Variety and Vintage on Physico-Chemical Characteristics of Grapes",
volume = "12",
number = "4",
pages = "695",
doi = "10.3390/plants12040695"
}

Jovanović-Cvetković, T., Sredojević, M., Natić, M., Grbić, R., Akšić, M. F., Ercisli, S.,& Cvetković, M.. (2023). Exploration and Comparison of the Behavior of Some Indigenous and International Varieties (Vitis vinifera L.) Grown in Climatic Conditions of Herzegovina: The Influence of Variety and Vintage on Physico-Chemical Characteristics of Grapes. in Plants
MDPI., 12(4), 695.
https://doi.org/10.3390/plants12040695

Jovanović-Cvetković T, Sredojević M, Natić M, Grbić R, Akšić MF, Ercisli S, Cvetković M. Exploration and Comparison of the Behavior of Some Indigenous and International Varieties (Vitis vinifera L.) Grown in Climatic Conditions of Herzegovina: The Influence of Variety and Vintage on Physico-Chemical Characteristics of Grapes. in Plants. 2023;12(4):695.
doi:10.3390/plants12040695 .

Jovanović-Cvetković, Tatjana, Sredojević, Milica, Natić, Maja, Grbić, Rada, Akšić, Milica Fotirić, Ercisli, Sezai, Cvetković, Miljan, "Exploration and Comparison of the Behavior of Some Indigenous and International Varieties (Vitis vinifera L.) Grown in Climatic Conditions of Herzegovina: The Influence of Variety and Vintage on Physico-Chemical Characteristics of Grapes" in Plants, 12, no. 4 (2023):695,
https://doi.org/10.3390/plants12040695 . .

TY  - CHAP
AU  - Ćirić, Ivanka
AU  - Sredojević, Milica
AU  - Dabić Zagorac, Dragana
AU  - Fotirić-Akšić, Milica
AU  - Meland, Mekjell
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6191
AB  - Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.
PB  - Springer
T2  - Reference Series in Phytochemistry
T1  - Bioactive Phytochemicals from Berries Seed Oil Processing By-products
SP  - 431
EP  - 453
DO  - 10.1007/978-3-030-91381-6_19
ER  - 

@inbook{
author = "Ćirić, Ivanka and Sredojević, Milica and Dabić Zagorac, Dragana and Fotirić-Akšić, Milica and Meland, Mekjell and Natić, Maja",
year = "2023",
abstract = "Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.",
publisher = "Springer",
journal = "Reference Series in Phytochemistry",
booktitle = "Bioactive Phytochemicals from Berries Seed Oil Processing By-products",
pages = "431-453",
doi = "10.1007/978-3-030-91381-6_19"
}

Ćirić, I., Sredojević, M., Dabić Zagorac, D., Fotirić-Akšić, M., Meland, M.,& Natić, M.. (2023). Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry
Springer., 431-453.
https://doi.org/10.1007/978-3-030-91381-6_19

Ćirić I, Sredojević M, Dabić Zagorac D, Fotirić-Akšić M, Meland M, Natić M. Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry. 2023;:431-453.
doi:10.1007/978-3-030-91381-6_19 .

Ćirić, Ivanka, Sredojević, Milica, Dabić Zagorac, Dragana, Fotirić-Akšić, Milica, Meland, Mekjell, Natić, Maja, "Bioactive Phytochemicals from Berries Seed Oil Processing By-products" in Reference Series in Phytochemistry (2023):431-453,
https://doi.org/10.1007/978-3-030-91381-6_19 . .

TY  - CONF
AU  - Rabrenović, Biljana
AU  - Akšić Fotirić, Milica
AU  - Rašović, Aleksandra
AU  - Dabic Zagorac, Dragana
AU  - Sredojević, Milica
AU  - Ćirić, Ivanka
AU  - Obradović, Nataša
AU  - Volić, Mina
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6319
AB  - U industriji sokova, prilikom proizvodnje soka od maline, seme se uklanja
kao neželjeni sastojak odnosno nusproizvod (biootpad). Inspirisani nelinearnim
pristupom „take-make-dispose-recycle”, pokušali smo da razvijemo strategiju za
valorizaciju semena maline u cilju dobijanja hladno presovanog ulja i bioaktivnih
ekstrakata iz pogače, sa mogućom primenom u prehrambenoj i kozmetičkoj industriji.
S obzirom da seme maline sadrži značajnu količinu ulja (10-23%) upotrebljeno je
za izdvajanje ulja postupkom hladnog presovanja. Ispitan je sastav masnih kiselina
gasnom hromatografijom metilestara kao i oksidativna stabilnost dobijenog ulja,
primenom Oxitest uređaja. Posle izdvajanja ulja, pogača, koja se takođe smatra
nusproizvodom, korišćena je za ekstrakciju bioaktivnih komponenti. Vodeći se
principom „zelene” ekstrakcije, primenjeno je nekoliko kombinacija rastvarača.
Rezultati ukupnog sadržaja polifenola i antioksidativne aktivnosti upotrebljeni su za
odabir najefikasnijeg ekstrakcionog sredstva.
PB  - Novi Sad : Industrijsko bilje
C3  - Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023
T1  - Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.
SP  - 129
EP  - 139
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6319
ER  - 

@conference{
author = "Rabrenović, Biljana and Akšić Fotirić, Milica and Rašović, Aleksandra and Dabic Zagorac, Dragana and Sredojević, Milica and Ćirić, Ivanka and Obradović, Nataša and Volić, Mina and Natić, Maja",
year = "2023",
abstract = "U industriji sokova, prilikom proizvodnje soka od maline, seme se uklanja
kao neželjeni sastojak odnosno nusproizvod (biootpad). Inspirisani nelinearnim
pristupom „take-make-dispose-recycle”, pokušali smo da razvijemo strategiju za
valorizaciju semena maline u cilju dobijanja hladno presovanog ulja i bioaktivnih
ekstrakata iz pogače, sa mogućom primenom u prehrambenoj i kozmetičkoj industriji.
S obzirom da seme maline sadrži značajnu količinu ulja (10-23%) upotrebljeno je
za izdvajanje ulja postupkom hladnog presovanja. Ispitan je sastav masnih kiselina
gasnom hromatografijom metilestara kao i oksidativna stabilnost dobijenog ulja,
primenom Oxitest uređaja. Posle izdvajanja ulja, pogača, koja se takođe smatra
nusproizvodom, korišćena je za ekstrakciju bioaktivnih komponenti. Vodeći se
principom „zelene” ekstrakcije, primenjeno je nekoliko kombinacija rastvarača.
Rezultati ukupnog sadržaja polifenola i antioksidativne aktivnosti upotrebljeni su za
odabir najefikasnijeg ekstrakcionog sredstva.",
publisher = "Novi Sad : Industrijsko bilje",
journal = "Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023",
title = "Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.",
pages = "129-139",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6319"
}

Rabrenović, B., Akšić Fotirić, M., Rašović, A., Dabic Zagorac, D., Sredojević, M., Ćirić, I., Obradović, N., Volić, M.,& Natić, M.. (2023). Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.. in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023
Novi Sad : Industrijsko bilje., 129-139.
https://hdl.handle.net/21.15107/rcub_cherry_6319

Rabrenović B, Akšić Fotirić M, Rašović A, Dabic Zagorac D, Sredojević M, Ćirić I, Obradović N, Volić M, Natić M. Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.. in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023. 2023;:129-139.
https://hdl.handle.net/21.15107/rcub_cherry_6319 .

Rabrenović, Biljana, Akšić Fotirić, Milica, Rašović, Aleksandra, Dabic Zagorac, Dragana, Sredojević, Milica, Ćirić, Ivanka, Obradović, Nataša, Volić, Mina, Natić, Maja, "Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake." in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023 (2023):129-139,
https://hdl.handle.net/21.15107/rcub_cherry_6319 .

TY  - CONF
AU  - Sredojević, Milica
AU  - Ćirić, Ivanka
AU  - Dabić Zagorac, Dragana
AU  - Fotirić-Akšić, Milica
AU  - Rabrenović, Biljana
AU  - Obradović, Nataša
AU  - Volić, Mina
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6332
AB  - The amount of fruits and vegetables losses in Republic of Serbia were over 150 000 t in 2020, 
according to FAOSTAT. United Nations Development Programme (UNDP) support 
innovative solutions that saves and renews natural resources and energy, prolongs the use of 
materials and products, and reduces waste. These solutions are of strategic importance and 
directly affect the protection of the environment. Seeds, peels, and pomace wasted in various 
stages of fruits processing are abundant in valuable components and considered as great 
source of antioxidants. Present research is designed to apply the principles of circular 
practices on green extraction procedures and characterization of natural active formulations 
from juice production industry waste. Starting raw material was raspberry seed, as source of 
ingredients with antioxidant and antimicrobial potential. Oils were extracted from seeds and 
the remaining cold-pressed cake was used for the extraction of polyphenols. Green extraction 
procedure was optimized by using several environmentally acceptable solvents and efficiency 
of applied eutectic mixtures were determined based on content of total polyphenols and 
antioxidant potential. Liquid and high-performance thin-layer chromatographies were used to 
estimate the contents of ellagic acid (free and total) and phenolic profile, respectively. Our 
goal is to encapsulate the obtained extracts, to ensure greater stability of active ingredients, 
their controlled and prolonged release, all in order to obtain technological solutions in food 
industry (e.g. edible coatings) and cosmetics. By protecting resources and the environment, 
our non-linear study is designed to promote the take-make-dispose-recycle approach and it is 
financially supported by the UNDP Serbia (2023).
PB  - Istočno Sarajevo : Poljoprivredni fakultet
C3  - XIV International Scientific Agriculture Symposium "Agrosym 2023"
T1  - Raspberry seeds as a source of active compounds for encapsulates
SP  - 501
EP  - 501
ER  - 

@conference{
author = "Sredojević, Milica and Ćirić, Ivanka and Dabić Zagorac, Dragana and Fotirić-Akšić, Milica and Rabrenović, Biljana and Obradović, Nataša and Volić, Mina and Natić, Maja",
year = "2023",
abstract = "The amount of fruits and vegetables losses in Republic of Serbia were over 150 000 t in 2020, 
according to FAOSTAT. United Nations Development Programme (UNDP) support 
innovative solutions that saves and renews natural resources and energy, prolongs the use of 
materials and products, and reduces waste. These solutions are of strategic importance and 
directly affect the protection of the environment. Seeds, peels, and pomace wasted in various 
stages of fruits processing are abundant in valuable components and considered as great 
source of antioxidants. Present research is designed to apply the principles of circular 
practices on green extraction procedures and characterization of natural active formulations 
from juice production industry waste. Starting raw material was raspberry seed, as source of 
ingredients with antioxidant and antimicrobial potential. Oils were extracted from seeds and 
the remaining cold-pressed cake was used for the extraction of polyphenols. Green extraction 
procedure was optimized by using several environmentally acceptable solvents and efficiency 
of applied eutectic mixtures were determined based on content of total polyphenols and 
antioxidant potential. Liquid and high-performance thin-layer chromatographies were used to 
estimate the contents of ellagic acid (free and total) and phenolic profile, respectively. Our 
goal is to encapsulate the obtained extracts, to ensure greater stability of active ingredients, 
their controlled and prolonged release, all in order to obtain technological solutions in food 
industry (e.g. edible coatings) and cosmetics. By protecting resources and the environment, 
our non-linear study is designed to promote the take-make-dispose-recycle approach and it is 
financially supported by the UNDP Serbia (2023).",
publisher = "Istočno Sarajevo : Poljoprivredni fakultet",
journal = "XIV International Scientific Agriculture Symposium "Agrosym 2023"",
title = "Raspberry seeds as a source of active compounds for encapsulates",
pages = "501-501"
}

Sredojević, M., Ćirić, I., Dabić Zagorac, D., Fotirić-Akšić, M., Rabrenović, B., Obradović, N., Volić, M.,& Natić, M.. (2023). Raspberry seeds as a source of active compounds for encapsulates. in XIV International Scientific Agriculture Symposium "Agrosym 2023"
Istočno Sarajevo : Poljoprivredni fakultet., 501-501.

Sredojević M, Ćirić I, Dabić Zagorac D, Fotirić-Akšić M, Rabrenović B, Obradović N, Volić M, Natić M. Raspberry seeds as a source of active compounds for encapsulates. in XIV International Scientific Agriculture Symposium "Agrosym 2023". 2023;:501-501..

Sredojević, Milica, Ćirić, Ivanka, Dabić Zagorac, Dragana, Fotirić-Akšić, Milica, Rabrenović, Biljana, Obradović, Nataša, Volić, Mina, Natić, Maja, "Raspberry seeds as a source of active compounds for encapsulates" in XIV International Scientific Agriculture Symposium "Agrosym 2023" (2023):501-501.

TY  - CONF
AU  - Zarić, Snežana D.
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Hall, Michael B.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6372
AB  - Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.
C3  - 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia
T1  - Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state
ER  - 

@conference{
author = "Zarić, Snežana D. and Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan B. and Hall, Michael B.",
year = "2023",
abstract = "Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.",
journal = "17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia",
title = "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state"
}

Zarić, S. D., Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D. B.,& Hall, M. B.. (2023). Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia.

Zarić SD, Milovanović MR, Stanković IM, Živković JM, Ninković DB, Hall MB. Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia. 2023;..

Zarić, Snežana D., Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan B., Hall, Michael B., "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state" in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia (2023).

TY  - JOUR
AU  - Rabab, Salih
AU  - Veličković, Zlate
AU  - Milošević, Milena
AU  - Pavlović, Vera P.
AU  - Cvijetić, Ilija
AU  - Sofrenić, Ivana V.
AU  - Gržetić, Jelena D.
AU  - Marinković, Aleksandar
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6018
AB  - Multifunctional lignin bio-based adsorbent, b-LMS, was obtained via inverse copolymerization in the suspension of acryloyl modified kraft lignin (KfL-AA) and bio-based trimethylolpropane triacrylate (bio-TMPTA). Morphological and structural characterization of KfL-AA and b-LMS was performed using BET, FTIR, Raman, NMR, TGA, SEM, and XPS techniques. The b-LMS microspheres with 253 ± 42 μm diameters, 69.4 m2 g−1 surface area, and 59% porosity efficiently adsorb Malachite Green (MG), Tartrazine (T), and Methyl Red (MR) dye. The influence of pH, pollutant concentration, temperature, and time on the removal efficiency was studied in a batch mode. Favorable and spontaneous processes with high adsorption capacities e.g. 116.8 mg g−1 for MG, 86.8 mg g−1 for T, and 68.6 mg g−1 for MR indicate the significant adsorptive potential of b-LMS. Results from diffusional and single mass transfer resistance studies indicate that pore diffusion is a rate-limiting step. Theoretical calculations confirmed a higher affinity of b-LMS to cationic dye MG compared with an anionic and neutral one, i.e. T and MR, respectively. The data fitting from a flow system, using semi-empirical equations and Pore Surface Diffusion Modelling (PSDM) provided breakthrough point determination. The results from the desorption and competitive adsorption study proved the exceptional performance of b-LMS. Moreover, sulfation of b-LMS, i.e.production of b-LMS-OSO3H, introduced high-affinity sulfate groups with respect to cationic dye and cations. Developed methodology implements the principle of sustainable development and offers concept whose results contribute to the minimization of environmental pollution.
PB  - Academic Press
T2  - Journal of Environmental Management
T1  - Lignin based microspheres for effective dyes removal: Design, synthesis and adsorption mechanism supported with theoretical study
VL  - 326
SP  - 116838
DO  - 10.1016/j.jenvman.2022.116838
ER  - 

@article{
author = "Rabab, Salih and Veličković, Zlate and Milošević, Milena and Pavlović, Vera P. and Cvijetić, Ilija and Sofrenić, Ivana V. and Gržetić, Jelena D. and Marinković, Aleksandar",
year = "2023",
abstract = "Multifunctional lignin bio-based adsorbent, b-LMS, was obtained via inverse copolymerization in the suspension of acryloyl modified kraft lignin (KfL-AA) and bio-based trimethylolpropane triacrylate (bio-TMPTA). Morphological and structural characterization of KfL-AA and b-LMS was performed using BET, FTIR, Raman, NMR, TGA, SEM, and XPS techniques. The b-LMS microspheres with 253 ± 42 μm diameters, 69.4 m2 g−1 surface area, and 59% porosity efficiently adsorb Malachite Green (MG), Tartrazine (T), and Methyl Red (MR) dye. The influence of pH, pollutant concentration, temperature, and time on the removal efficiency was studied in a batch mode. Favorable and spontaneous processes with high adsorption capacities e.g. 116.8 mg g−1 for MG, 86.8 mg g−1 for T, and 68.6 mg g−1 for MR indicate the significant adsorptive potential of b-LMS. Results from diffusional and single mass transfer resistance studies indicate that pore diffusion is a rate-limiting step. Theoretical calculations confirmed a higher affinity of b-LMS to cationic dye MG compared with an anionic and neutral one, i.e. T and MR, respectively. The data fitting from a flow system, using semi-empirical equations and Pore Surface Diffusion Modelling (PSDM) provided breakthrough point determination. The results from the desorption and competitive adsorption study proved the exceptional performance of b-LMS. Moreover, sulfation of b-LMS, i.e.production of b-LMS-OSO3H, introduced high-affinity sulfate groups with respect to cationic dye and cations. Developed methodology implements the principle of sustainable development and offers concept whose results contribute to the minimization of environmental pollution.",
publisher = "Academic Press",
journal = "Journal of Environmental Management",
title = "Lignin based microspheres for effective dyes removal: Design, synthesis and adsorption mechanism supported with theoretical study",
volume = "326",
pages = "116838",
doi = "10.1016/j.jenvman.2022.116838"
}

Rabab, S., Veličković, Z., Milošević, M., Pavlović, V. P., Cvijetić, I., Sofrenić, I. V., Gržetić, J. D.,& Marinković, A.. (2023). Lignin based microspheres for effective dyes removal: Design, synthesis and adsorption mechanism supported with theoretical study. in Journal of Environmental Management
Academic Press., 326, 116838.
https://doi.org/10.1016/j.jenvman.2022.116838

Rabab S, Veličković Z, Milošević M, Pavlović VP, Cvijetić I, Sofrenić IV, Gržetić JD, Marinković A. Lignin based microspheres for effective dyes removal: Design, synthesis and adsorption mechanism supported with theoretical study. in Journal of Environmental Management. 2023;326:116838.
doi:10.1016/j.jenvman.2022.116838 .

Rabab, Salih, Veličković, Zlate, Milošević, Milena, Pavlović, Vera P., Cvijetić, Ilija, Sofrenić, Ivana V., Gržetić, Jelena D., Marinković, Aleksandar, "Lignin based microspheres for effective dyes removal: Design, synthesis and adsorption mechanism supported with theoretical study" in Journal of Environmental Management, 326 (2023):116838,
https://doi.org/10.1016/j.jenvman.2022.116838 . .

TY  - JOUR
AU  - Nikolić, Vesna D.
AU  - Đokić, Jovana M.
AU  - Dinić, Denis P.
AU  - Marinković, Aleksandar 
AU  - Jevtić, Sanja O.
AU  - Anđić, Zoran M.
AU  - Kamberović, Željko J.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6235
AB  - Porozna keramika sa industrijskog aspekta predstavlja značajan materijal, međutim, za njenu pripremu se još uvek traže ekonomski i tehnološki prihvatljiva rešenja. Kontrola poroznosti predstavlja ključan korak u postizanju željenih svojstava za određenu primenu. U cilju dobijanja multiporozne keramike u ovom radu korišćena je kaolinska glina i polistirenske perle kao organska žrtvena faza. Uzorci su nakon mešanja sinterovani na 1050 oC tokom 1 h. Karakterizacija je obuhvatila infracrvenu spektroskopiju sa Furijeovom transformacijom (FTIR), 
 kenirajuću elektronsku mikroskopiju (SEM), rendgensku difrakcionu analizu (XRPD), elementnu CHNS analizu i ispitivanje pritisne čvrstoće. Analiza dobijenih rezultata pokazala je da se hijerarhijski uređena, multiporozna keramika, odgovarajućih mehaničkih svojstava može pripremiti u prisustvu organske komponente čijim sagorevanjem tokom sinterovanja zaostaju pore različitih dimenzija.
AB  - From an industrial point of view, porous ceramics represent an important material, however, economically and technologically acceptable solutions are still being sought for its preparation. Porosity control is a key step in achieving the desired properties for a specific application. In order to obtain multiporous ceramics, in this work, kaolin clay and polystyrene beads were used as organic sacrificial phase. After mixing, the samples were sintered at 1050 oC for 1 h. Characterization included Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction analysis (XRPD), elemental CHNS analysis and compressive strength investigations. The analysis of the obtained results showed that hierarchically ordered, multiporous ceramics, with appropriate mechanical properties can be prepared in the presence of an organic component whose burnout during sintering leaves behind pores of different dimensions.
PB  - Beograd : Savez inženjera i tehničara Srbije
T2  - Tehnika - Novi materijali
T1  - Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti
VL  - 32
IS  - 3
SP  - 269
EP  - 273
DO  - 10.5937/tehnika2303269K
ER  - 

@article{
author = "Nikolić, Vesna D. and Đokić, Jovana M. and Dinić, Denis P. and Marinković, Aleksandar  and Jevtić, Sanja O. and Anđić, Zoran M. and Kamberović, Željko J.",
year = "2023",
abstract = "Porozna keramika sa industrijskog aspekta predstavlja značajan materijal, međutim, za njenu pripremu se još uvek traže ekonomski i tehnološki prihvatljiva rešenja. Kontrola poroznosti predstavlja ključan korak u postizanju željenih svojstava za određenu primenu. U cilju dobijanja multiporozne keramike u ovom radu korišćena je kaolinska glina i polistirenske perle kao organska žrtvena faza. Uzorci su nakon mešanja sinterovani na 1050 oC tokom 1 h. Karakterizacija je obuhvatila infracrvenu spektroskopiju sa Furijeovom transformacijom (FTIR), 
 kenirajuću elektronsku mikroskopiju (SEM), rendgensku difrakcionu analizu (XRPD), elementnu CHNS analizu i ispitivanje pritisne čvrstoće. Analiza dobijenih rezultata pokazala je da se hijerarhijski uređena, multiporozna keramika, odgovarajućih mehaničkih svojstava može pripremiti u prisustvu organske komponente čijim sagorevanjem tokom sinterovanja zaostaju pore različitih dimenzija., From an industrial point of view, porous ceramics represent an important material, however, economically and technologically acceptable solutions are still being sought for its preparation. Porosity control is a key step in achieving the desired properties for a specific application. In order to obtain multiporous ceramics, in this work, kaolin clay and polystyrene beads were used as organic sacrificial phase. After mixing, the samples were sintered at 1050 oC for 1 h. Characterization included Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction analysis (XRPD), elemental CHNS analysis and compressive strength investigations. The analysis of the obtained results showed that hierarchically ordered, multiporous ceramics, with appropriate mechanical properties can be prepared in the presence of an organic component whose burnout during sintering leaves behind pores of different dimensions.",
publisher = "Beograd : Savez inženjera i tehničara Srbije",
journal = "Tehnika - Novi materijali",
title = "Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti",
volume = "32",
number = "3",
pages = "269-273",
doi = "10.5937/tehnika2303269K"
}

Nikolić, V. D., Đokić, J. M., Dinić, D. P., Marinković, A., Jevtić, S. O., Anđić, Z. M.,& Kamberović, Ž. J.. (2023). Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti. in Tehnika - Novi materijali
Beograd : Savez inženjera i tehničara Srbije., 32(3), 269-273.
https://doi.org/10.5937/tehnika2303269K

Nikolić VD, Đokić JM, Dinić DP, Marinković A, Jevtić SO, Anđić ZM, Kamberović ŽJ. Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti. in Tehnika - Novi materijali. 2023;32(3):269-273.
doi:10.5937/tehnika2303269K .

Nikolić, Vesna D., Đokić, Jovana M., Dinić, Denis P., Marinković, Aleksandar , Jevtić, Sanja O., Anđić, Zoran M., Kamberović, Željko J., "Sinteza inovativnih keramičkih sorbenata i nosača katalizatora hijerarhijske poroznosti" in Tehnika - Novi materijali, 32, no. 3 (2023):269-273,
https://doi.org/10.5937/tehnika2303269K . .

TY  - JOUR
AU  - Cvijetić, Ilija 
AU  - Herlah, Barbara
AU  - Marinković, Aleksandar
AU  - Perdih, Andrej
AU  - Bjelogrlić, Snežana K.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6246
AB  - Phenotypic screening of α-substituted thiocarbohydrazones revealed promising activity of 1,5-bis(salicylidene)thiocarbohydrazide against leukemia and breast cancer cells. Supplementary cell-based studies indicated an impairment of DNA replication via the ROS-independent pathway. The structural similarity of α-substituted thiocarbohydrazone to previously published thiosemicarbazone catalytic inhibitors targeting the ATP-binding site of human DNA topoisomerase IIα prompted us to investigate the inhibition activity on this target. Thiocarbohydrazone acted as a catalytic inhibitor and did not intercalate the DNA molecule, which validated their engagement with this cancer target. A comprehensive computational assessment of molecular recognition for a selected thiosemicarbazone and thiocarbohydrazone provided useful information for further optimization of this discovered lead compound for chemotherapeutic anticancer drug discovery.
PB  - MDPI
T2  - Pharmaceuticals
T1  - Phenotypic Discovery of Thiocarbohydrazone with Anticancer Properties and Catalytic Inhibition of Human DNA Topoisomerase IIα
VL  - 16
IS  - 3
SP  - 341
DO  - 10.3390/ph16030341
ER  - 

@article{
author = "Cvijetić, Ilija  and Herlah, Barbara and Marinković, Aleksandar and Perdih, Andrej and Bjelogrlić, Snežana K.",
year = "2023",
abstract = "Phenotypic screening of α-substituted thiocarbohydrazones revealed promising activity of 1,5-bis(salicylidene)thiocarbohydrazide against leukemia and breast cancer cells. Supplementary cell-based studies indicated an impairment of DNA replication via the ROS-independent pathway. The structural similarity of α-substituted thiocarbohydrazone to previously published thiosemicarbazone catalytic inhibitors targeting the ATP-binding site of human DNA topoisomerase IIα prompted us to investigate the inhibition activity on this target. Thiocarbohydrazone acted as a catalytic inhibitor and did not intercalate the DNA molecule, which validated their engagement with this cancer target. A comprehensive computational assessment of molecular recognition for a selected thiosemicarbazone and thiocarbohydrazone provided useful information for further optimization of this discovered lead compound for chemotherapeutic anticancer drug discovery.",
publisher = "MDPI",
journal = "Pharmaceuticals",
title = "Phenotypic Discovery of Thiocarbohydrazone with Anticancer Properties and Catalytic Inhibition of Human DNA Topoisomerase IIα",
volume = "16",
number = "3",
pages = "341",
doi = "10.3390/ph16030341"
}

Cvijetić, I., Herlah, B., Marinković, A., Perdih, A.,& Bjelogrlić, S. K.. (2023). Phenotypic Discovery of Thiocarbohydrazone with Anticancer Properties and Catalytic Inhibition of Human DNA Topoisomerase IIα. in Pharmaceuticals
MDPI., 16(3), 341.
https://doi.org/10.3390/ph16030341

Cvijetić I, Herlah B, Marinković A, Perdih A, Bjelogrlić SK. Phenotypic Discovery of Thiocarbohydrazone with Anticancer Properties and Catalytic Inhibition of Human DNA Topoisomerase IIα. in Pharmaceuticals. 2023;16(3):341.
doi:10.3390/ph16030341 .

Cvijetić, Ilija , Herlah, Barbara, Marinković, Aleksandar, Perdih, Andrej, Bjelogrlić, Snežana K., "Phenotypic Discovery of Thiocarbohydrazone with Anticancer Properties and Catalytic Inhibition of Human DNA Topoisomerase IIα" in Pharmaceuticals, 16, no. 3 (2023):341,
https://doi.org/10.3390/ph16030341 . .

TY  - JOUR
AU  - Embirsh, Hifa Salah Adeen
AU  - Stajčić, Ivana
AU  - Gržetić, Jelena
AU  - Mladenović, Ivana O.
AU  - Anđelković, Boban
AU  - Marinković, Aleksandar
AU  - Vuksanović, Marija M.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6370
AB  - This paper presents sustainable technology for environmentally friendly composite production. Biobased unsaturated polyester resin (b-UPR), synthesized from waste polyethylene terephthalate (PET) glycosylate and renewable origin maleic anhydride (MAnh) and propylene glycol (PG), was reinforced with unmodified and vinyl-modified biosilica nanoparticles obtained from rice husk. The structural and morphological properties of the obtained particles, b-UPR, as well as composites, were characterized by Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy (NMR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) techniques. The study of the influence of biosilica modification on the mechanical properties of composites was supported by hardness modeling. Improvement of the tensile strength of the b-UPR-based composite at 2.5 wt.% addition of biosilica modified with vinyl silane, named “b-UPR/SiO2-V” composite, has been achieved with 88% increase. The thermal aging process applied to the b-UPR/SiO2-V composite, which simulates use over the product’s lifetime, leads to the deterioration of composites that were used as fillers in commercial unsaturated polyester resin (c-UPR). The grinded artificially aged b-UPR composites were used as filler in c-UPR for the production of a table top layer with outstanding mechanical properties, i.e., impact resistance and microhardness, as well as fire resistance rated in the V-0 category according to the UL-94 test. Developing sustainable composites that are chemically synthesized from renewable sources is important from the aspect of preserving the environment and existing resources as well as the extending their life cycle.
PB  - MDPI
T2  - Polymers
T1  - Synthesis, Characterization and Application of Biobased Unsaturated Polyester Resin Reinforced with Unmodified/Modified Biosilica Nanoparticles
VL  - 15
IS  - 18
SP  - 3756
DO  - 10.3390/polym15183756
ER  - 

@article{
author = "Embirsh, Hifa Salah Adeen and Stajčić, Ivana and Gržetić, Jelena and Mladenović, Ivana O. and Anđelković, Boban and Marinković, Aleksandar and Vuksanović, Marija M.",
year = "2023",
abstract = "This paper presents sustainable technology for environmentally friendly composite production. Biobased unsaturated polyester resin (b-UPR), synthesized from waste polyethylene terephthalate (PET) glycosylate and renewable origin maleic anhydride (MAnh) and propylene glycol (PG), was reinforced with unmodified and vinyl-modified biosilica nanoparticles obtained from rice husk. The structural and morphological properties of the obtained particles, b-UPR, as well as composites, were characterized by Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy (NMR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) techniques. The study of the influence of biosilica modification on the mechanical properties of composites was supported by hardness modeling. Improvement of the tensile strength of the b-UPR-based composite at 2.5 wt.% addition of biosilica modified with vinyl silane, named “b-UPR/SiO2-V” composite, has been achieved with 88% increase. The thermal aging process applied to the b-UPR/SiO2-V composite, which simulates use over the product’s lifetime, leads to the deterioration of composites that were used as fillers in commercial unsaturated polyester resin (c-UPR). The grinded artificially aged b-UPR composites were used as filler in c-UPR for the production of a table top layer with outstanding mechanical properties, i.e., impact resistance and microhardness, as well as fire resistance rated in the V-0 category according to the UL-94 test. Developing sustainable composites that are chemically synthesized from renewable sources is important from the aspect of preserving the environment and existing resources as well as the extending their life cycle.",
publisher = "MDPI",
journal = "Polymers",
title = "Synthesis, Characterization and Application of Biobased Unsaturated Polyester Resin Reinforced with Unmodified/Modified Biosilica Nanoparticles",
volume = "15",
number = "18",
pages = "3756",
doi = "10.3390/polym15183756"
}

Embirsh, H. S. A., Stajčić, I., Gržetić, J., Mladenović, I. O., Anđelković, B., Marinković, A.,& Vuksanović, M. M.. (2023). Synthesis, Characterization and Application of Biobased Unsaturated Polyester Resin Reinforced with Unmodified/Modified Biosilica Nanoparticles. in Polymers
MDPI., 15(18), 3756.
https://doi.org/10.3390/polym15183756

Embirsh HSA, Stajčić I, Gržetić J, Mladenović IO, Anđelković B, Marinković A, Vuksanović MM. Synthesis, Characterization and Application of Biobased Unsaturated Polyester Resin Reinforced with Unmodified/Modified Biosilica Nanoparticles. in Polymers. 2023;15(18):3756.
doi:10.3390/polym15183756 .

Embirsh, Hifa Salah Adeen, Stajčić, Ivana, Gržetić, Jelena, Mladenović, Ivana O., Anđelković, Boban, Marinković, Aleksandar, Vuksanović, Marija M., "Synthesis, Characterization and Application of Biobased Unsaturated Polyester Resin Reinforced with Unmodified/Modified Biosilica Nanoparticles" in Polymers, 15, no. 18 (2023):3756,
https://doi.org/10.3390/polym15183756 . .

TY  - JOUR
AU  - Sofrenić, Ivana
AU  - Anđelković, Boban D.
AU  - Gođevac, Dejan
AU  - Ivanović, Stefan
AU  - Simić, Katarina
AU  - Ljujić, Jovana
AU  - Tešević, Vele
AU  - Milosavljević, Slobodan M.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5811
AB  - Chemotaxonomy presents various challenges that need to be overcome in order to obtain valid and reliable results. Individual genetic and environmental variations can give a false picture and lead to wrong conclusions. Applying a holistic approach, based on multivariate data analysis, these challenges can be overcome. Thus, a metabolomics approach has to be optimized depending on the subject of research. We used 1H NMR-based metabolomics as a potential chemotaxonomic tool on the selected Euphorbia species growing wild in Serbia. Principal components analysis (PCA), soft independent modeling by class analogy (SIMCA) and Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) were used to analyze obtained NMR data in order to reveal chemotaxonomic biomarkers. The standard protocol for plant metabolomics was optimized aiming to extract more specific metabolites, which are characteristic for the Euphorbia genus. The obtained models were validated, which revealed that variables unique for each species were associated with certain classes of molecules according to literature data. In E. salicifolia, acacetin-7-O-glycoside (not found before in the species) was detected, and the structure of the aglycone part was solved based on 2D NMR data. In the presented paper, we have shown that metabolomics can be successfully used in Euphorbia chemotaxonomy.
PB  - MDPI
T2  - Plants
T1  - Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia
VL  - 12
IS  - 2
SP  - 262
DO  - 10.3390/plants12020262
ER  - 

@article{
author = "Sofrenić, Ivana and Anđelković, Boban D. and Gođevac, Dejan and Ivanović, Stefan and Simić, Katarina and Ljujić, Jovana and Tešević, Vele and Milosavljević, Slobodan M.",
year = "2023",
abstract = "Chemotaxonomy presents various challenges that need to be overcome in order to obtain valid and reliable results. Individual genetic and environmental variations can give a false picture and lead to wrong conclusions. Applying a holistic approach, based on multivariate data analysis, these challenges can be overcome. Thus, a metabolomics approach has to be optimized depending on the subject of research. We used 1H NMR-based metabolomics as a potential chemotaxonomic tool on the selected Euphorbia species growing wild in Serbia. Principal components analysis (PCA), soft independent modeling by class analogy (SIMCA) and Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) were used to analyze obtained NMR data in order to reveal chemotaxonomic biomarkers. The standard protocol for plant metabolomics was optimized aiming to extract more specific metabolites, which are characteristic for the Euphorbia genus. The obtained models were validated, which revealed that variables unique for each species were associated with certain classes of molecules according to literature data. In E. salicifolia, acacetin-7-O-glycoside (not found before in the species) was detected, and the structure of the aglycone part was solved based on 2D NMR data. In the presented paper, we have shown that metabolomics can be successfully used in Euphorbia chemotaxonomy.",
publisher = "MDPI",
journal = "Plants",
title = "Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia",
volume = "12",
number = "2",
pages = "262",
doi = "10.3390/plants12020262"
}

Sofrenić, I., Anđelković, B. D., Gođevac, D., Ivanović, S., Simić, K., Ljujić, J., Tešević, V.,& Milosavljević, S. M.. (2023). Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia. in Plants
MDPI., 12(2), 262.
https://doi.org/10.3390/plants12020262

Sofrenić I, Anđelković BD, Gođevac D, Ivanović S, Simić K, Ljujić J, Tešević V, Milosavljević SM. Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia. in Plants. 2023;12(2):262.
doi:10.3390/plants12020262 .

Sofrenić, Ivana, Anđelković, Boban D., Gođevac, Dejan, Ivanović, Stefan, Simić, Katarina, Ljujić, Jovana, Tešević, Vele, Milosavljević, Slobodan M., "Metabolomics as a Potential Chemotaxonomical Tool: Application on the Selected Euphorbia Species Growing Wild in Serbia" in Plants, 12, no. 2 (2023):262,
https://doi.org/10.3390/plants12020262 . .

TY  - JOUR
AU  - Novaković, Miroslav M.
AU  - Ilić-Tomić, Tatjana
AU  - Đorđević, Iris
AU  - Anđelković, Boban D.
AU  - Tešević, Vele
AU  - Milosavljević, Slobodan M.
AU  - Asakawa, Yoshinori
PY  - 2023
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6259
AB  - Bisbibenzyls are specialized metabolites found exclusively in liverworts, until recently; they represent chemical markers of liverworts. Their occurrence in vascular plants was noticed in 2007, when they were found in Primula veris subsp. macrocalyx from Russia. This report prompted us to chemically analyze the two most common Serbian Primula species, P. veris subsp. columnae and P. acaulis, in order to determine the presence of bisbibenzyls in them. Our study revealed nine structurally distinct bisbibenzyls (1–9), identified based on 1D and 2D NMR, IR, UV and HRESIMS data. Among them were five previously undescribed compounds (2–6). The remaining com­ pounds found and previously described in the literature were: the bisbibenzyls riccardin C (1), isoperrottetin A (7), isoplagiochin E (8) and 11-O-demethylmarchantin I (9), as well as 4-hydroxyphenylmethylketone (10) and 4-hydroxy-3-methoxyphenylmethylketone (11). Riccardin C was the most dominant bisbibenzyl in both species studied. Previously, it was the first bisbibenzyl found in vascular plants (P. veris subsp. macrocalyx). An assessment of the cytotoxic activity of the isolated compounds against A549 lung cancer and healthy MRC5 cell lines was also the subject of our study. Compounds 6 and 9 exhibited significant cytotoxic activity expressed by IC50 values of 12 μM, but the selectivity was not satisfactory.
PB  - Elsevier
T2  - Phytochemistry
T1  - Bisbibenzyls from Serbian Primula veris subsp. Columnae (Ten.) Lȕdi and P. acaulis (L.) L
VL  - 212
EP  - 113719
DO  - 10.1016/j.phytochem.2023.113719
ER  - 

@article{
author = "Novaković, Miroslav M. and Ilić-Tomić, Tatjana and Đorđević, Iris and Anđelković, Boban D. and Tešević, Vele and Milosavljević, Slobodan M. and Asakawa, Yoshinori",
year = "2023, 2023",
abstract = "Bisbibenzyls are specialized metabolites found exclusively in liverworts, until recently; they represent chemical markers of liverworts. Their occurrence in vascular plants was noticed in 2007, when they were found in Primula veris subsp. macrocalyx from Russia. This report prompted us to chemically analyze the two most common Serbian Primula species, P. veris subsp. columnae and P. acaulis, in order to determine the presence of bisbibenzyls in them. Our study revealed nine structurally distinct bisbibenzyls (1–9), identified based on 1D and 2D NMR, IR, UV and HRESIMS data. Among them were five previously undescribed compounds (2–6). The remaining com­ pounds found and previously described in the literature were: the bisbibenzyls riccardin C (1), isoperrottetin A (7), isoplagiochin E (8) and 11-O-demethylmarchantin I (9), as well as 4-hydroxyphenylmethylketone (10) and 4-hydroxy-3-methoxyphenylmethylketone (11). Riccardin C was the most dominant bisbibenzyl in both species studied. Previously, it was the first bisbibenzyl found in vascular plants (P. veris subsp. macrocalyx). An assessment of the cytotoxic activity of the isolated compounds against A549 lung cancer and healthy MRC5 cell lines was also the subject of our study. Compounds 6 and 9 exhibited significant cytotoxic activity expressed by IC50 values of 12 μM, but the selectivity was not satisfactory.",
publisher = "Elsevier",
journal = "Phytochemistry",
title = "Bisbibenzyls from Serbian Primula veris subsp. Columnae (Ten.) Lȕdi and P. acaulis (L.) L",
volume = "212",
pages = "113719",
doi = "10.1016/j.phytochem.2023.113719"
}

Novaković, M. M., Ilić-Tomić, T., Đorđević, I., Anđelković, B. D., Tešević, V., Milosavljević, S. M.,& Asakawa, Y.. (2023). Bisbibenzyls from Serbian Primula veris subsp. Columnae (Ten.) Lȕdi and P. acaulis (L.) L. in Phytochemistry
Elsevier., 212.
https://doi.org/10.1016/j.phytochem.2023.113719

Novaković MM, Ilić-Tomić T, Đorđević I, Anđelković BD, Tešević V, Milosavljević SM, Asakawa Y. Bisbibenzyls from Serbian Primula veris subsp. Columnae (Ten.) Lȕdi and P. acaulis (L.) L. in Phytochemistry. 2023;212:null-113719.
doi:10.1016/j.phytochem.2023.113719 .

Novaković, Miroslav M., Ilić-Tomić, Tatjana, Đorđević, Iris, Anđelković, Boban D., Tešević, Vele, Milosavljević, Slobodan M., Asakawa, Yoshinori, "Bisbibenzyls from Serbian Primula veris subsp. Columnae (Ten.) Lȕdi and P. acaulis (L.) L" in Phytochemistry, 212 (2023),
https://doi.org/10.1016/j.phytochem.2023.113719 . .

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6371
AB  - In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).
PB  - University of Strasbourg
C3  - The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
T1  - Antiparallel Noncovalent Interactions
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).",
publisher = "University of Strasbourg",
journal = "The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023",
title = "Antiparallel Noncovalent Interactions"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
University of Strasbourg..

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023. 2023;..

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Antiparallel Noncovalent Interactions" in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023 (2023).

TY  - CONF
AU  - Malenov, Dusan
AU  - (Andrić) Živković, Jelena
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6368
AB  - Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.
C3  - The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.
T1  - Can Coordinated Water Be a Good Hydrogen Bond Acceptor?
ER  - 

@conference{
author = "Malenov, Dusan and (Andrić) Živković, Jelena and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana",
year = "2023",
abstract = "Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.",
journal = "The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.",
title = "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?"
}

Malenov, D., (Andrić) Živković, J., Vojislavljević-Vasilev, D.,& Zarić, S.. (2023). Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023..

Malenov D, (Andrić) Živković J, Vojislavljević-Vasilev D, Zarić S. Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.. 2023;..

Malenov, Dusan, (Andrić) Živković, Jelena, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana, "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?" in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023. (2023).