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
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 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.,& 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 D, 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, 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  - CONF
AU  - Veljković, Dušan
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",
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.. (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 D. 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, "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  - 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
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",
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.. (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 D. 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, "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  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka Z.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6344
AB  - The interactions of noncoordinated water or ammonia molecules with aromatic rings, as well as coordintaed water or coordinated ammonia molecules with aromatic rings have been investigated by searching the Cambridge Structural Database (CSD) and through quantum-chemical calculations. The data from the CSD show that for noncoordinated systems distances between the interacting fragments are the shortest in case of negative C6-aromatic groups and the longest in case of positive C6-aromatic groups. In case of contacts between coordinated water or ammonia molecules and C6-aromatic group, oppositely charged fragments are mutually closer than the neutral fragments. The DFT calculations for the water/benzene system yield an interaction energy of -2.97 kcal/mol, while for the [Zn(H2O)6]2+/C6H6 system the interaction energy is -14.72 kcal/mol. For the ammonia/benzene system, the DFT calculations yield an interaction energy of -2.28 kcal/mol, while for the [Zn(NH3)6]2+/C6H6 system it is -15.50 kcal/mol. The results show that there is an influence of water or ammonia coordination on OH/π or NH/π interactions; the interactions of coordinated species are significantly stronger. OH/π and NH/π interactions are comparable in both cases. OH/π interactions are slightly stronger than NH/π interactions in case of noncoordinated molecules due to higher partially positive charge on hydrogen atom of the water molecule, but this is not necessarily the case for the coordinated molecules due to additional interactions that can occur between the benzene ring and the other ligands present in the complex.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Influence of Coordination on OH/π and NH/π Interactions
DO  - 10.46793/ICCBI23.649BF
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka Z. and Zarić, Snežana D.",
year = "2023",
abstract = "The interactions of noncoordinated water or ammonia molecules with aromatic rings, as well as coordintaed water or coordinated ammonia molecules with aromatic rings have been investigated by searching the Cambridge Structural Database (CSD) and through quantum-chemical calculations. The data from the CSD show that for noncoordinated systems distances between the interacting fragments are the shortest in case of negative C6-aromatic groups and the longest in case of positive C6-aromatic groups. In case of contacts between coordinated water or ammonia molecules and C6-aromatic group, oppositely charged fragments are mutually closer than the neutral fragments. The DFT calculations for the water/benzene system yield an interaction energy of -2.97 kcal/mol, while for the [Zn(H2O)6]2+/C6H6 system the interaction energy is -14.72 kcal/mol. For the ammonia/benzene system, the DFT calculations yield an interaction energy of -2.28 kcal/mol, while for the [Zn(NH3)6]2+/C6H6 system it is -15.50 kcal/mol. The results show that there is an influence of water or ammonia coordination on OH/π or NH/π interactions; the interactions of coordinated species are significantly stronger. OH/π and NH/π interactions are comparable in both cases. OH/π interactions are slightly stronger than NH/π interactions in case of noncoordinated molecules due to higher partially positive charge on hydrogen atom of the water molecule, but this is not necessarily the case for the coordinated molecules due to additional interactions that can occur between the benzene ring and the other ligands present in the complex.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Influence of Coordination on OH/π and NH/π Interactions",
doi = "10.46793/ICCBI23.649BF"
}

Blagojević Filipović, J. P., Vojislavljević-Vasilev, D. Z.,& Zarić, S. D.. (2023). Influence of Coordination on OH/π and NH/π Interactions. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023.
https://doi.org/10.46793/ICCBI23.649BF

Blagojević Filipović JP, Vojislavljević-Vasilev DZ, Zarić SD. Influence of Coordination on OH/π and NH/π Interactions. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;.
doi:10.46793/ICCBI23.649BF .

Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka Z., Zarić, Snežana D., "Influence of Coordination on OH/π and NH/π Interactions" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023),
https://doi.org/10.46793/ICCBI23.649BF . .

TY  - CONF
AU  - Blagojević Filipović, Jelena P.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6343
AB  - Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types
SP  - 645
EP  - 648
ER  - 

@conference{
author = "Blagojević Filipović, Jelena P. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2023",
abstract = "Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types",
pages = "645-648"
}

Blagojević Filipović, J. P., Ninković, D. B.,& Zarić, S. D.. (2023). Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 645-648.

Blagojević Filipović JP, Ninković DB, Zarić SD. Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:645-648..

Blagojević Filipović, Jelena P., Ninković, Dragan B., Zarić, Snežana D., "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):645-648.

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  - www.iccbikg2023.kg.ac.rs
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6342
AB  - Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Benzene and water – different or similar?
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 = "Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Benzene and water – different or similar?"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia.

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;..

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Benzene and water – different or similar?" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023).

TY  - CHAP
AU  - Lopandić, Zorana
AU  - Protić-Rosić, Isidora
AU  - Trbojević-Ivić, Jovana
AU  - Zlatanova, Milena
AU  - Gavrović-Jankulović, Marija
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6340
AB  - Ovalbumin (OVA) is the most abundant egg white protein. It is a globular, acidic phosphorylated glycoprotein of the serpin family with a molecular weight of 45 kDa. OVA is rich in essential amino acids and upon proteolytic digestion yields bioactive peptides (BAPs), recognized nutraceuticals with hypotensive, antimicrobial, antioxidant, and anticancer properties that contribute to the overall nutritional and health benefits of eggs. OVA is a common choice in the food, biomedical, and pharmaceutical industries due to its useful properties during food processing, capacity to form biocompatible gels, and special properties as an effective transporter for a variety of nutraceuticals and pharmaceuticals. Cellular agriculture is an innovative interdisciplinary approach that bypasses conventional animal husbandry in the production of animal proteins. OVA expressed in Trichoderma reesei (T. reesei) most closely mimics the structural and functional properties of its natural homolog and is therefore considered a sustainable alternative to chicken egg white protein powder.
Egg allergy poses serious concerns for food safety and an important socioeconomic burden to the food sector and public health. OVA has been extensively studied as an important egg allergen in mice and in vitro experimental models, providing fundamental insights into the molecular mechanisms of allergy and identifying new therapeutic targets. This chapter focuses on providing a comprehensive overview of the state-of-the-art of OVA in human nutrition and the food industry. After presenting the structure underlying the functional properties of OVA, we provide a critical perspective on cellular agriculture as a non-poultry production of OVA. Additionally, the detailed nutritional and biotechnological significance of OVA is elaborated. The final part of this chapter provides a comprehensive insight into OVA as a model antigen and food allergen from a food safety perspective.
PB  - Nova Science Publishers, Inc.
T2  - Advances in Health and Disease
T1  - Ovalbumin - Two Sides of the Same Coin
VL  - 74
SP  - 43
EP  - 100
ER  - 

@inbook{
author = "Lopandić, Zorana and Protić-Rosić, Isidora and Trbojević-Ivić, Jovana and Zlatanova, Milena and Gavrović-Jankulović, Marija",
year = "2023",
abstract = "Ovalbumin (OVA) is the most abundant egg white protein. It is a globular, acidic phosphorylated glycoprotein of the serpin family with a molecular weight of 45 kDa. OVA is rich in essential amino acids and upon proteolytic digestion yields bioactive peptides (BAPs), recognized nutraceuticals with hypotensive, antimicrobial, antioxidant, and anticancer properties that contribute to the overall nutritional and health benefits of eggs. OVA is a common choice in the food, biomedical, and pharmaceutical industries due to its useful properties during food processing, capacity to form biocompatible gels, and special properties as an effective transporter for a variety of nutraceuticals and pharmaceuticals. Cellular agriculture is an innovative interdisciplinary approach that bypasses conventional animal husbandry in the production of animal proteins. OVA expressed in Trichoderma reesei (T. reesei) most closely mimics the structural and functional properties of its natural homolog and is therefore considered a sustainable alternative to chicken egg white protein powder.
Egg allergy poses serious concerns for food safety and an important socioeconomic burden to the food sector and public health. OVA has been extensively studied as an important egg allergen in mice and in vitro experimental models, providing fundamental insights into the molecular mechanisms of allergy and identifying new therapeutic targets. This chapter focuses on providing a comprehensive overview of the state-of-the-art of OVA in human nutrition and the food industry. After presenting the structure underlying the functional properties of OVA, we provide a critical perspective on cellular agriculture as a non-poultry production of OVA. Additionally, the detailed nutritional and biotechnological significance of OVA is elaborated. The final part of this chapter provides a comprehensive insight into OVA as a model antigen and food allergen from a food safety perspective.",
publisher = "Nova Science Publishers, Inc.",
journal = "Advances in Health and Disease",
booktitle = "Ovalbumin - Two Sides of the Same Coin",
volume = "74",
pages = "43-100"
}

Lopandić, Z., Protić-Rosić, I., Trbojević-Ivić, J., Zlatanova, M.,& Gavrović-Jankulović, M.. (2023). Ovalbumin - Two Sides of the Same Coin. in Advances in Health and Disease
Nova Science Publishers, Inc.., 74, 43-100.

Lopandić Z, Protić-Rosić I, Trbojević-Ivić J, Zlatanova M, Gavrović-Jankulović M. Ovalbumin - Two Sides of the Same Coin. in Advances in Health and Disease. 2023;74:43-100..

Lopandić, Zorana, Protić-Rosić, Isidora, Trbojević-Ivić, Jovana, Zlatanova, Milena, Gavrović-Jankulović, Marija, "Ovalbumin - Two Sides of the Same Coin" in Advances in Health and Disease, 74 (2023):43-100.

TY  - CHAP
AU  - Trbojević-Ivić, Jovana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6339
AB  - Ovalbumin (OVA) is a multi-faceted protein with an immense significance in the human nutrition and food industry. As the most abundant protein of the egg white it contributes to the overall nutritional quality and functional properties of eggs. Proteolytic digestion of OVA yields bioactive peptides (OVA-BAPs) as highly regarded nutraceuticals with various health-promoting and disease-preventing benefits. The aim of this chapter is to present state-of-the-art in the research of OVA-BAPs. Based on the complexity of the chosen subject and the analysis of literature data, chapter is thematically divided into four sections. The first section will present trends and forecasts in the global BAP market, identifying key market segments and stakeholders and addressing the main challenges in production, application and distribution of BAPs. The second section will review current methodologies for production of food-derived BAPs, highlighting enzyme hydrolysis as the most comprehensive method. The third section represents a core unit of this chapter in which a detailed overview of OVA-BAP will be given. OVA-BAP bioactivity is the result of a complex interplay between their structural, biochemical, and pharmacokinetic properties, but it is also greatly affected by the method of OVA processing and OVA-BAP extraction. Effect of all these critical factors will be examined in detail. In the final section advances in production, functional characterization and applications of OVA-BAPs will be presented. Immobilization is the most comprehensive strategy for stabilization and activation of industrial enzymes. Efficiency of immobilized proteases in OVA-BAP production will be elucidated in this section, particularly referring to nanoimmobilized proteases. Artificial intelligence and machine learning are becoming prominent analytical methods in the screening of nutraceuticals and design of functional food. Their incorporation within the existing methodology for functional characterization of OVA-BAP will be elucidated. Bioavailability is the crucial factor affecting the intended health benefit of nutraceuticals. It is strongly affected by pharmacokinetics of the nutraceutical. Therefore, the final part of this chapter will highlight the importance of nanobiotechnology to improve bioavailability and thus bioactivity of OVA-BAPs.
PB  - Nova Science Publishers, Inc.
T2  - Advances in Health and Disease
T1  - Ovalbumin as a Source of Bioactive Peptides
VL  - 74
SP  - 1
EP  - 42
ER  - 

@inbook{
author = "Trbojević-Ivić, Jovana",
year = "2023",
abstract = "Ovalbumin (OVA) is a multi-faceted protein with an immense significance in the human nutrition and food industry. As the most abundant protein of the egg white it contributes to the overall nutritional quality and functional properties of eggs. Proteolytic digestion of OVA yields bioactive peptides (OVA-BAPs) as highly regarded nutraceuticals with various health-promoting and disease-preventing benefits. The aim of this chapter is to present state-of-the-art in the research of OVA-BAPs. Based on the complexity of the chosen subject and the analysis of literature data, chapter is thematically divided into four sections. The first section will present trends and forecasts in the global BAP market, identifying key market segments and stakeholders and addressing the main challenges in production, application and distribution of BAPs. The second section will review current methodologies for production of food-derived BAPs, highlighting enzyme hydrolysis as the most comprehensive method. The third section represents a core unit of this chapter in which a detailed overview of OVA-BAP will be given. OVA-BAP bioactivity is the result of a complex interplay between their structural, biochemical, and pharmacokinetic properties, but it is also greatly affected by the method of OVA processing and OVA-BAP extraction. Effect of all these critical factors will be examined in detail. In the final section advances in production, functional characterization and applications of OVA-BAPs will be presented. Immobilization is the most comprehensive strategy for stabilization and activation of industrial enzymes. Efficiency of immobilized proteases in OVA-BAP production will be elucidated in this section, particularly referring to nanoimmobilized proteases. Artificial intelligence and machine learning are becoming prominent analytical methods in the screening of nutraceuticals and design of functional food. Their incorporation within the existing methodology for functional characterization of OVA-BAP will be elucidated. Bioavailability is the crucial factor affecting the intended health benefit of nutraceuticals. It is strongly affected by pharmacokinetics of the nutraceutical. Therefore, the final part of this chapter will highlight the importance of nanobiotechnology to improve bioavailability and thus bioactivity of OVA-BAPs.",
publisher = "Nova Science Publishers, Inc.",
journal = "Advances in Health and Disease",
booktitle = "Ovalbumin as a Source of Bioactive Peptides",
volume = "74",
pages = "1-42"
}

Trbojević-Ivić, J.. (2023). Ovalbumin as a Source of Bioactive Peptides. in Advances in Health and Disease
Nova Science Publishers, Inc.., 74, 1-42.

Trbojević-Ivić J. Ovalbumin as a Source of Bioactive Peptides. in Advances in Health and Disease. 2023;74:1-42..

Trbojević-Ivić, Jovana, "Ovalbumin as a Source of Bioactive Peptides" in Advances in Health and Disease, 74 (2023):1-42.

TY  - CONF
AU  - Zarić, Snežana
AU  - Milovanović, Milan
AU  - Stanković, Ivana M.
AU  - (Andrić) Živković, Jelena
AU  - Ninkovic, Dragan
AU  - Hall, Michael B.
PY  - 2023
UR  - https://icqc2023.org/
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6337
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
SP  - 51
EP  - 51
ER  - 

@conference{
author = "Zarić, Snežana and Milovanović, Milan and Stanković, Ivana M. and (Andrić) Živković, Jelena and Ninkovic, Dragan and Hall, Michael B.",
year = "2023",
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",
pages = "51-51"
}

Zarić, S., Milovanović, M., Stanković, I. M., (Andrić) Živković, J., Ninkovic, D.,& 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, 51-51.

Zarić S, Milovanović M, Stanković IM, (Andrić) Živković J, Ninkovic D, 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;:51-51..

Zarić, Snežana, Milovanović, Milan, Stanković, Ivana M., (Andrić) Živković, Jelena, Ninkovic, Dragan, 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):51-51.

TY  - CONF
AU  - Horvacki, Nikola M.
AU  - Jakanovski, Mihajlo V.
AU  - Milojković-Opsenica, Dušanka
AU  - Fotirić Akšić, Milica
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6227
AB  - Soluble sugars and organic acids have a strong impact on the overall sensory quality of fruits. Organic acids also facilitate in stabilization of anthocyanins, and they extend the shelf-life of fresh fruits and their processed products. The production of new apple-based products with health beneficial properties is leading to agronomical and chemical re-evaluation of old apple cultivars.
In this study the mesocarp samples of five conventional, five resistant and fifteen autochthonous apple cultivars from a single growing season were deliberated. Assessment was based on contents of four sugars, one sugar alcohol and five organic acids that were determined by the usage of HPAEC-PAD and HPAEC-CD systems. Fructose was detected as dominant sugar in all cases (50.4 – 77.9 mg/kg FW) and malic acid as dominant acid (1.1 – 4.5 mg/kg FW). Regarding the average values, xylose and sorbitol were in higher amount in autochthonous cultivars compared to others. In resistant cultivars shikimate and malate were found in lower concentrations compared to other cultivar types. Among the obtained data, highest correlation values were found between citrate and isocitrate, and also between citrate and malate (0.905 and 0.839, respectively).
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Comparative assessment of preeminent sugars and organic acids in fruits of several apple cultivars
SP  - 20
EP  - 20
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6227
ER  - 

@conference{
author = "Horvacki, Nikola M. and Jakanovski, Mihajlo V. and Milojković-Opsenica, Dušanka and Fotirić Akšić, Milica",
year = "2023",
abstract = "Soluble sugars and organic acids have a strong impact on the overall sensory quality of fruits. Organic acids also facilitate in stabilization of anthocyanins, and they extend the shelf-life of fresh fruits and their processed products. The production of new apple-based products with health beneficial properties is leading to agronomical and chemical re-evaluation of old apple cultivars.
In this study the mesocarp samples of five conventional, five resistant and fifteen autochthonous apple cultivars from a single growing season were deliberated. Assessment was based on contents of four sugars, one sugar alcohol and five organic acids that were determined by the usage of HPAEC-PAD and HPAEC-CD systems. Fructose was detected as dominant sugar in all cases (50.4 – 77.9 mg/kg FW) and malic acid as dominant acid (1.1 – 4.5 mg/kg FW). Regarding the average values, xylose and sorbitol were in higher amount in autochthonous cultivars compared to others. In resistant cultivars shikimate and malate were found in lower concentrations compared to other cultivar types. Among the obtained data, highest correlation values were found between citrate and isocitrate, and also between citrate and malate (0.905 and 0.839, respectively).",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Comparative assessment of preeminent sugars and organic acids in fruits of several apple cultivars",
pages = "20-20",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6227"
}

Horvacki, N. M., Jakanovski, M. V., Milojković-Opsenica, D.,& Fotirić Akšić, M.. (2023). Comparative assessment of preeminent sugars and organic acids in fruits of several apple cultivars. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 20-20.
https://hdl.handle.net/21.15107/rcub_cherry_6227

Horvacki NM, Jakanovski MV, Milojković-Opsenica D, Fotirić Akšić M. Comparative assessment of preeminent sugars and organic acids in fruits of several apple cultivars. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:20-20.
https://hdl.handle.net/21.15107/rcub_cherry_6227 .

Horvacki, Nikola M., Jakanovski, Mihajlo V., Milojković-Opsenica, Dušanka, Fotirić Akšić, Milica, "Comparative assessment of preeminent sugars and organic acids in fruits of several apple cultivars" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):20-20,
https://hdl.handle.net/21.15107/rcub_cherry_6227 .

TY  - CONF
AU  - Ivković, Đurđa
AU  - Ristivojević, Petar
AU  - Krstić-Ristivojević, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6224
AB  - The cosmetic industry is currently experiencing substantial growth, accompanied by a surge in the number of consumers. Due to natural ingredients' safety and efficiency, an increasingly prominent trend in this industry is the design of herbal-based cosmetic products and formulations. To meet demand, integrating innovative natural resources like plant-based formulations is essential [1]. Skin ageing-related enzymes, elastase and tyrosinase, contribute to the emergence of aesthetic issues such as wrinkles, freckles, and loss of elasticity, as well as hyperpigmentation and melasma [2]. Hence, there is an increasing focus on finding inhibitors for enzymes associated with skin ageing. The fact is that plant metabolites, particularly phenolic acids and flavonoids, are frequently concentrated in plant leaves and flowers. Accordingly, we assessed the inhibitory effects on elastase and tyrosinase in seventeen particularly selected methanolic extracts obtained from various flower petal varieties cultivated in Serbia. Our analysis revealed that petals exhibit significantly more pronounced inhibitory effects, expressed as IC50 values, on elastase compared to tyrosinase. White peony (Paeonia lactifora) (230 ± 1 μg/mL), pelargonium (Pelargonium peltatum) (206 ± 3 μg/mL) and purple rose (Rosa centifolia, purple) (222 ± 8 μg/mL) emerged as the most potent elastase inhibitors, surpassing the reference compound epigallocatechin gallate (348 ± 9 μg/mL). Additionally, the lowest IC50 value for tyrosinase inhibition was attributed to lilac (Syringa vulgaris) petal extract (272 ± 28 μg/mL), which was compared to the standard compound kojic acid (50 ± 14 μg/mL). In conclusion, white peony, pelargonium, purple rose, and lilac represent promising candidates for further investigation and incorporation into cosmetic products, showcasing their potential to effectively address skin-related concerns.

References
1. C. Lourenço-Lopes, M. Fraga-Corral, M. Carpena, Resour. 2020, 9, 101.
2. I. Chiocchio, M. Mandrone, C. Sanna, A. Maxia, M. Tacchini, F. Poli, Ind. Crops Prod. 2018, 122, 498.
Acknowledgements

This work was supported by The Science Fund of the Republic of Serbia, Serbian Science and Diaspora Collaboration Program, No. 6389927, Ministry of Science, Technological Development and Innovation of Republic of Serbia Contract numbers 451-03-47/2023-01/200168 and 451-03-47/2023-01/200288.
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Elastase and tyrosinase inhibitory activity of plant petals cultivated in Serbia
IS  - 132
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6224
ER  - 

@conference{
author = "Ivković, Đurđa and Ristivojević, Petar and Krstić-Ristivojević, Maja",
year = "2023",
abstract = "The cosmetic industry is currently experiencing substantial growth, accompanied by a surge in the number of consumers. Due to natural ingredients' safety and efficiency, an increasingly prominent trend in this industry is the design of herbal-based cosmetic products and formulations. To meet demand, integrating innovative natural resources like plant-based formulations is essential [1]. Skin ageing-related enzymes, elastase and tyrosinase, contribute to the emergence of aesthetic issues such as wrinkles, freckles, and loss of elasticity, as well as hyperpigmentation and melasma [2]. Hence, there is an increasing focus on finding inhibitors for enzymes associated with skin ageing. The fact is that plant metabolites, particularly phenolic acids and flavonoids, are frequently concentrated in plant leaves and flowers. Accordingly, we assessed the inhibitory effects on elastase and tyrosinase in seventeen particularly selected methanolic extracts obtained from various flower petal varieties cultivated in Serbia. Our analysis revealed that petals exhibit significantly more pronounced inhibitory effects, expressed as IC50 values, on elastase compared to tyrosinase. White peony (Paeonia lactifora) (230 ± 1 μg/mL), pelargonium (Pelargonium peltatum) (206 ± 3 μg/mL) and purple rose (Rosa centifolia, purple) (222 ± 8 μg/mL) emerged as the most potent elastase inhibitors, surpassing the reference compound epigallocatechin gallate (348 ± 9 μg/mL). Additionally, the lowest IC50 value for tyrosinase inhibition was attributed to lilac (Syringa vulgaris) petal extract (272 ± 28 μg/mL), which was compared to the standard compound kojic acid (50 ± 14 μg/mL). In conclusion, white peony, pelargonium, purple rose, and lilac represent promising candidates for further investigation and incorporation into cosmetic products, showcasing their potential to effectively address skin-related concerns.

References
1. C. Lourenço-Lopes, M. Fraga-Corral, M. Carpena, Resour. 2020, 9, 101.
2. I. Chiocchio, M. Mandrone, C. Sanna, A. Maxia, M. Tacchini, F. Poli, Ind. Crops Prod. 2018, 122, 498.
Acknowledgements

This work was supported by The Science Fund of the Republic of Serbia, Serbian Science and Diaspora Collaboration Program, No. 6389927, Ministry of Science, Technological Development and Innovation of Republic of Serbia Contract numbers 451-03-47/2023-01/200168 and 451-03-47/2023-01/200288.",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Elastase and tyrosinase inhibitory activity of plant petals cultivated in Serbia",
number = "132",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6224"
}

Ivković, Đ., Ristivojević, P.,& Krstić-Ristivojević, M.. (2023). Elastase and tyrosinase inhibitory activity of plant petals cultivated in Serbia. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science(132).
https://hdl.handle.net/21.15107/rcub_cherry_6224

Ivković Đ, Ristivojević P, Krstić-Ristivojević M. Elastase and tyrosinase inhibitory activity of plant petals cultivated in Serbia. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;(132).
https://hdl.handle.net/21.15107/rcub_cherry_6224 .

Ivković, Đurđa, Ristivojević, Petar, Krstić-Ristivojević, Maja, "Elastase and tyrosinase inhibitory activity of plant petals cultivated in Serbia" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science, no. 132 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6224 .

TY  - CONF
AU  - Lazović, Mila Č.
AU  - Krstić, Đurđa D.
AU  - Jović, Marko D.
AU  - Trifković, Jelena Đ.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6217
AB  - Blackberry wine is produced by a yeast fermentation of natural saccharides present in blackberry juice. This wine is traditionally consumed in Balkans, mostly as a dessert wine, but in recent years it is gaining more attention due to unique flavour and potential health benefits. Blackberries are a natural source of many minerals and bioactive phytochemicals such as vitamins, folic acid, anthocyanins, and phenolics1,2. Considering biological potential of blackberries and their products aim of this study was to evaluate quality of Serbian blackberry wines. This quality assessment was achieved through determination of: (a) the phenolic profile by high-performance thin layer chromatography (HPTLC); (b) total phenolic (TPC) and anthocyanin content (TAC); (c) in vitro antioxidant activity by DPPH and ABTS radical scavenging assays and total antioxidant capacity (d) in vitro antimicrobial activity by the agar diffusion test; and (e) the content of macro, micro and toxic elements by inductively coupled plasma mass spectrometry (ICP-MS). Twelve blackberry wines from different geographical regions were tested indicating various phenolic profiles and great antioxidant and antimicrobial activity. Strong positive correlation was confirmed between TPC and antioxidant activity determined by DPPH and ABTS assays. Additionally, high levels of antibacterial activity were shown against all six tested strains, but primarily against Staphylococcus aureus and Micrococcus lysodeikticus. Samples were rich in macroelements, such as Ca, K, Mg, Na, P and Zn, and microelements Cu and Fe, while Mn was present in higher concentration only in one sample. Toxic metals Cd and Pb were present in low concertation in all samples. These results indicate great quality of Serbian blackberry wines concerning minerals, phenolics, antioxidant and antimicrobial activity, which support its health potential.
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Phenolic and multi-elemental profiles as a tool for quality assessment of Serbian blackberry wines
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6217
ER  - 

@conference{
author = "Lazović, Mila Č. and Krstić, Đurđa D. and Jović, Marko D. and Trifković, Jelena Đ.",
year = "2023",
abstract = "Blackberry wine is produced by a yeast fermentation of natural saccharides present in blackberry juice. This wine is traditionally consumed in Balkans, mostly as a dessert wine, but in recent years it is gaining more attention due to unique flavour and potential health benefits. Blackberries are a natural source of many minerals and bioactive phytochemicals such as vitamins, folic acid, anthocyanins, and phenolics1,2. Considering biological potential of blackberries and their products aim of this study was to evaluate quality of Serbian blackberry wines. This quality assessment was achieved through determination of: (a) the phenolic profile by high-performance thin layer chromatography (HPTLC); (b) total phenolic (TPC) and anthocyanin content (TAC); (c) in vitro antioxidant activity by DPPH and ABTS radical scavenging assays and total antioxidant capacity (d) in vitro antimicrobial activity by the agar diffusion test; and (e) the content of macro, micro and toxic elements by inductively coupled plasma mass spectrometry (ICP-MS). Twelve blackberry wines from different geographical regions were tested indicating various phenolic profiles and great antioxidant and antimicrobial activity. Strong positive correlation was confirmed between TPC and antioxidant activity determined by DPPH and ABTS assays. Additionally, high levels of antibacterial activity were shown against all six tested strains, but primarily against Staphylococcus aureus and Micrococcus lysodeikticus. Samples were rich in macroelements, such as Ca, K, Mg, Na, P and Zn, and microelements Cu and Fe, while Mn was present in higher concentration only in one sample. Toxic metals Cd and Pb were present in low concertation in all samples. These results indicate great quality of Serbian blackberry wines concerning minerals, phenolics, antioxidant and antimicrobial activity, which support its health potential.",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Phenolic and multi-elemental profiles as a tool for quality assessment of Serbian blackberry wines",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6217"
}

Lazović, M. Č., Krstić, Đ. D., Jović, M. D.,& Trifković, J. Đ.. (2023). Phenolic and multi-elemental profiles as a tool for quality assessment of Serbian blackberry wines. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science.
https://hdl.handle.net/21.15107/rcub_cherry_6217

Lazović MČ, Krstić ĐD, Jović MD, Trifković JĐ. Phenolic and multi-elemental profiles as a tool for quality assessment of Serbian blackberry wines. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6217 .

Lazović, Mila Č., Krstić, Đurđa D., Jović, Marko D., Trifković, Jelena Đ., "Phenolic and multi-elemental profiles as a tool for quality assessment of Serbian blackberry wines" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6217 .

TY  - CONF
AU  - Jankov, Milica
AU  - Milojković-Opsenica, Dušanka
AU  - Ristivojević, Petar
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6209
AB  - Sempervivum tectorum L. is a perennial plant with succulent leaves arranged in a rosette. Despite its wide use in traditional medicine for the treatment of various changes on the skin, nervousness, anxiety, menstrual ailments, etc., it still does not have a biography in the European Pharmacopoeia¹. The antibacterial effect of juice squeezed from the leaves and tea made from dried leaves was tested against bacteria that cause inflammation of the ear and bladder². Direct bioautography on HPTLC plates for the investigation of antibacterial activity of the houseleek leaves extracts was done for the first time. Four HPTLC bioassays were developed for gram-positive bacteria (B. subtilis, M. lysodeikticus, MRSA, and S. aureus), and two for gramnegative bacteria (E. coli and K. pneumoniae). Antibacterial activity of grampositive bacteria comes from active compounds at RF 0.57 and 0.92. HPTLC bioassays show higher sensitivity for gram-negative bacteria, as numerous active bands were observed at RF 0.03, 0.38, 0.42, 0.56, 0.57, 0.86 and 0.92. By applying chemometrics and principal components analysis, the HPTLC bioassays of grampositive bacteria were separated into two groups on the scores plot graphic along PC1 axis. The bioassays for B. subtilis and M. lysodeikticus form a less uniform group in the upper left quadrant, while the bioassays for MRSA and S. aureus form a homogeneous group in the lower right quadrant. Presence or absence of the active bands at RF 0.57 and 0.92 affect these separations. The bioassays for the two gramnegative bacteria are separated along both axes on the scores plot graphic from each other but also from the other bioassays for the gram-positive bacteria. This separation is influenced by the presence of numerous active bands. For further investigation it is necessary to identify compounds responsible for the antibacterial activity of the houseleek leaves extracts.
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Assessment of antibacterial activity of Sempervivum tectorum L. leaves extracts using HPTLC bioassays and chemometrics
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6209
ER  - 

@conference{
author = "Jankov, Milica and Milojković-Opsenica, Dušanka and Ristivojević, Petar",
year = "2023",
abstract = "Sempervivum tectorum L. is a perennial plant with succulent leaves arranged in a rosette. Despite its wide use in traditional medicine for the treatment of various changes on the skin, nervousness, anxiety, menstrual ailments, etc., it still does not have a biography in the European Pharmacopoeia¹. The antibacterial effect of juice squeezed from the leaves and tea made from dried leaves was tested against bacteria that cause inflammation of the ear and bladder². Direct bioautography on HPTLC plates for the investigation of antibacterial activity of the houseleek leaves extracts was done for the first time. Four HPTLC bioassays were developed for gram-positive bacteria (B. subtilis, M. lysodeikticus, MRSA, and S. aureus), and two for gramnegative bacteria (E. coli and K. pneumoniae). Antibacterial activity of grampositive bacteria comes from active compounds at RF 0.57 and 0.92. HPTLC bioassays show higher sensitivity for gram-negative bacteria, as numerous active bands were observed at RF 0.03, 0.38, 0.42, 0.56, 0.57, 0.86 and 0.92. By applying chemometrics and principal components analysis, the HPTLC bioassays of grampositive bacteria were separated into two groups on the scores plot graphic along PC1 axis. The bioassays for B. subtilis and M. lysodeikticus form a less uniform group in the upper left quadrant, while the bioassays for MRSA and S. aureus form a homogeneous group in the lower right quadrant. Presence or absence of the active bands at RF 0.57 and 0.92 affect these separations. The bioassays for the two gramnegative bacteria are separated along both axes on the scores plot graphic from each other but also from the other bioassays for the gram-positive bacteria. This separation is influenced by the presence of numerous active bands. For further investigation it is necessary to identify compounds responsible for the antibacterial activity of the houseleek leaves extracts.",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Assessment of antibacterial activity of Sempervivum tectorum L. leaves extracts using HPTLC bioassays and chemometrics",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6209"
}

Jankov, M., Milojković-Opsenica, D.,& Ristivojević, P.. (2023). Assessment of antibacterial activity of Sempervivum tectorum L. leaves extracts using HPTLC bioassays and chemometrics. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science.
https://hdl.handle.net/21.15107/rcub_cherry_6209

Jankov M, Milojković-Opsenica D, Ristivojević P. Assessment of antibacterial activity of Sempervivum tectorum L. leaves extracts using HPTLC bioassays and chemometrics. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6209 .

Jankov, Milica, Milojković-Opsenica, Dušanka, Ristivojević, Petar, "Assessment of antibacterial activity of Sempervivum tectorum L. leaves extracts using HPTLC bioassays and chemometrics" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6209 .

TY  - CONF
AU  - Sibinčić, Nikolina
AU  - Veličković, Luka
AU  - Minić, Simeon
AU  - Stojadinović, Marija
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6200
AB  - Both Arthrospira platensis (Spirulina) and Porphyra sp. (Nori) are algae known for their richness in vitamins, minerals, antioxidants, proteins, such as phycobiliproteins (PBPs). Тhanks to their exceptional nutritional properties they have potential to be considered as a high-quality substitute for fetal bovine serum (FBS) in cellular cultivation, which has numerous drawbacks since it can be involved in contamination development and its composition is still unclear. In this study we investigated the influence of Spirulina and Nori extracts on HEK293T cell line growth and viability in serum-reduced conditions. In DMEM/F12 medium supplemented with 0–10% FBS, the concentration-dependent effects of PBPs on cell proliferation were investigated. Cell viability and cytotoxicity were evaluated by MTT assay. During 3-day observation prior to MTT assay and MTT assay itself showed that HEK293T exhibited improvement in viability at lower PBP concentrations, while presence of higher concentrations resulted in inhibition of growth and change in morphology as a consequence of their cytotoxicity at higher concentrations. These findings suggest that PBPs have a positive outcome on cell growth at relevant doses. In general, in this study were obtained results proving the potential advantages of PBPs at lower doses on cell proliferation in serum-reduced conditions, but also HEK293T cells ability to adapt in non-standard cultivation set-up.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Arthrospira platensis and Porphyra sp. – prospective serum- substitute in HEK293T cell culture
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6200
ER  - 

@conference{
author = "Sibinčić, Nikolina and Veličković, Luka and Minić, Simeon and Stojadinović, Marija",
year = "2023",
abstract = "Both Arthrospira platensis (Spirulina) and Porphyra sp. (Nori) are algae known for their richness in vitamins, minerals, antioxidants, proteins, such as phycobiliproteins (PBPs). Тhanks to their exceptional nutritional properties they have potential to be considered as a high-quality substitute for fetal bovine serum (FBS) in cellular cultivation, which has numerous drawbacks since it can be involved in contamination development and its composition is still unclear. In this study we investigated the influence of Spirulina and Nori extracts on HEK293T cell line growth and viability in serum-reduced conditions. In DMEM/F12 medium supplemented with 0–10% FBS, the concentration-dependent effects of PBPs on cell proliferation were investigated. Cell viability and cytotoxicity were evaluated by MTT assay. During 3-day observation prior to MTT assay and MTT assay itself showed that HEK293T exhibited improvement in viability at lower PBP concentrations, while presence of higher concentrations resulted in inhibition of growth and change in morphology as a consequence of their cytotoxicity at higher concentrations. These findings suggest that PBPs have a positive outcome on cell growth at relevant doses. In general, in this study were obtained results proving the potential advantages of PBPs at lower doses on cell proliferation in serum-reduced conditions, but also HEK293T cells ability to adapt in non-standard cultivation set-up.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Arthrospira platensis and Porphyra sp. – prospective serum- substitute in HEK293T cell culture",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6200"
}

Sibinčić, N., Veličković, L., Minić, S.,& Stojadinović, M.. (2023). Arthrospira platensis and Porphyra sp. – prospective serum- substitute in HEK293T cell culture. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_6200

Sibinčić N, Veličković L, Minić S, Stojadinović M. Arthrospira platensis and Porphyra sp. – prospective serum- substitute in HEK293T cell culture. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6200 .

Sibinčić, Nikolina, Veličković, Luka, Minić, Simeon, Stojadinović, Marija, "Arthrospira platensis and Porphyra sp. – prospective serum- substitute in HEK293T cell culture" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6200 .

TY  - CONF
AU  - Momirović, Nevena
AU  - Nikolić, Dragan
AU  - Jakanovski, Mihajlo V.
AU  - Milojković-Opsenica, Dušanka
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6229
AB  - Strawberry (Fragaria x ananassa Duch.) is widely known for its nutritional value, richness in polyphenols and antioxidant capacity. In abundance of numerous ongoing strawberry breeding programs worldwide, some of the main parameters for breeding and selection are fruit quality, flavour and aroma which are directly affecting commercial acceptance [1]. These could be easily identified with some of objective measurements such as soluble solids concentration (°Brix), acid contents (titratable acidity, TA) and Brix/acid ratio, which could be strong predictors of quality in terms of consumer acceptability [1,2]. In this trial, we compared 24 strawberry genotypes, including 12 parental varieties and 12 perspective candidates obtained by crossing these particular parental varieties. Results of °Brix, titratable acidity and °Brix/acid ratio measurements indicated that new perspective candidates have had higher °Brix/acid ratio than the parental varieties, leading to conclusion that those genotypes had better flavour. Therefore, this ratio could potentially be used as indicator for distinguishing consumer acceptance.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6229
ER  - 

@conference{
author = "Momirović, Nevena and Nikolić, Dragan and Jakanovski, Mihajlo V. and Milojković-Opsenica, Dušanka",
year = "2023",
abstract = "Strawberry (Fragaria x ananassa Duch.) is widely known for its nutritional value, richness in polyphenols and antioxidant capacity. In abundance of numerous ongoing strawberry breeding programs worldwide, some of the main parameters for breeding and selection are fruit quality, flavour and aroma which are directly affecting commercial acceptance [1]. These could be easily identified with some of objective measurements such as soluble solids concentration (°Brix), acid contents (titratable acidity, TA) and Brix/acid ratio, which could be strong predictors of quality in terms of consumer acceptability [1,2]. In this trial, we compared 24 strawberry genotypes, including 12 parental varieties and 12 perspective candidates obtained by crossing these particular parental varieties. Results of °Brix, titratable acidity and °Brix/acid ratio measurements indicated that new perspective candidates have had higher °Brix/acid ratio than the parental varieties, leading to conclusion that those genotypes had better flavour. Therefore, this ratio could potentially be used as indicator for distinguishing consumer acceptance.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6229"
}

Momirović, N., Nikolić, D., Jakanovski, M. V.,& Milojković-Opsenica, D.. (2023). Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_6229

Momirović N, Nikolić D, Jakanovski MV, Milojković-Opsenica D. Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6229 .

Momirović, Nevena, Nikolić, Dragan, Jakanovski, Mihajlo V., Milojković-Opsenica, Dušanka, "Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6229 .

TY  - CONF
AU  - Momirović, Nevena
AU  - Nikolić, Dragan
AU  - Jakanovski, Mihajlo V.
AU  - Milojković-Opsenica, Dušanka
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6228
AB  - Strawberry (Fragaria x ananassa Duch.) is widely known for its nutritional value, richness in polyphenols and antioxidant capacity. In abundance of numerous ongoing strawberry breeding programs worldwide, some of the main parameters for breeding and selection are fruit quality, flavour and aroma which are directly affecting commercial acceptance [1]. These could be easily identified with some of objective measurements such as soluble solids concentration (°Brix), acid contents (titratable acidity, TA) and Brix/acid ratio, which could be strong predictors of quality in terms of consumer acceptability [1,2]. In this trial, we compared 24 strawberry genotypes, including 12 parental varieties and 12 perspective candidates obtained by crossing these particular parental varieties. Results of °Brix, titratable acidity and °Brix/acid ratio measurements indicated that new perspective candidates have had higher °Brix/acid ratio than the parental varieties, leading to conclusion that those genotypes had better flavour. Therefore, this ratio could potentially be used as indicator for distinguishing consumer acceptance.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio
SP  - 126
EP  - 126
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6228
ER  - 

@conference{
author = "Momirović, Nevena and Nikolić, Dragan and Jakanovski, Mihajlo V. and Milojković-Opsenica, Dušanka",
year = "2023",
abstract = "Strawberry (Fragaria x ananassa Duch.) is widely known for its nutritional value, richness in polyphenols and antioxidant capacity. In abundance of numerous ongoing strawberry breeding programs worldwide, some of the main parameters for breeding and selection are fruit quality, flavour and aroma which are directly affecting commercial acceptance [1]. These could be easily identified with some of objective measurements such as soluble solids concentration (°Brix), acid contents (titratable acidity, TA) and Brix/acid ratio, which could be strong predictors of quality in terms of consumer acceptability [1,2]. In this trial, we compared 24 strawberry genotypes, including 12 parental varieties and 12 perspective candidates obtained by crossing these particular parental varieties. Results of °Brix, titratable acidity and °Brix/acid ratio measurements indicated that new perspective candidates have had higher °Brix/acid ratio than the parental varieties, leading to conclusion that those genotypes had better flavour. Therefore, this ratio could potentially be used as indicator for distinguishing consumer acceptance.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio",
pages = "126-126",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6228"
}

Momirović, N., Nikolić, D., Jakanovski, M. V.,& Milojković-Opsenica, D.. (2023). Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 126-126.
https://hdl.handle.net/21.15107/rcub_cherry_6228

Momirović N, Nikolić D, Jakanovski MV, Milojković-Opsenica D. Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:126-126.
https://hdl.handle.net/21.15107/rcub_cherry_6228 .

Momirović, Nevena, Nikolić, Dragan, Jakanovski, Mihajlo V., Milojković-Opsenica, Dušanka, "Robust predictor for consumer’s acceptance of newly bred strawberry varieties based on Brix/acidity ratio" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):126-126,
https://hdl.handle.net/21.15107/rcub_cherry_6228 .

TY  - CONF
AU  - Jakanovski, Mihajlo V.
AU  - Horvacki, Nikola M.
AU  - Milojković-Opsenica, Dušanka
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6226
AB  - Honey is very complex natural substance consisted of sugars, water, and other compounds in smaller quantities such as proteins (enzymes), organic acids, vitamins, minerals, phenolics, and a large variety of volatile compounds. Discriminating the honeys according to botanical and/or geographical origin may be possible according to their characteristic constituents including organic acids profile. These acids are related to the colour and flavour of honey and its chemical properties such as acidity, pH and electrical conductivity. Honey is deceptively acidic, as the high sugar content tends to mask the acidity in the taste. Citric acid among other acids, is present in honey in moderate amount but it's presence could be potentially used as marker for authenticity control [1].

Fraudulent addition of compounds in honey sets a necesity to establish the natural level of the specific substances, and subsequently determine when this level is exceeded, indicating adulteration. Citric acid can be added to decrease pH in adulterated honey where normal pH levels have been exceeded. Also increased citrate concentration in honeys could be a result of addition of invert syrup to honey. Therefore there is a need for a method to determine citrate content in honey quickly and efficiently1. In current work a method for determination of organic acids profile in honey using ion chromatography with conductometric detection (IC-CD) without prior separation of compounds and chemical derivatization was developed. This approach for citric acid determination is characterized by LOD and LOQ values of 0.05 and 0.20 mg/L, respectively. Low RSD Sy/x value and r2 level of 0.9999 indicates a good regression model. Trueness of method was confirmed by good recoveries (108%, 104% and 95% for spiked levels 75%, 100% and 125%, respectively), while precision was confirmed by HorRat value (0.30) less than 2 [2].
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Validation and optimization of ion chromatography based method for citric acid determination in Robinia pseudoacacia honey
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6226
ER  - 

@conference{
author = "Jakanovski, Mihajlo V. and Horvacki, Nikola M. and Milojković-Opsenica, Dušanka",
year = "2023",
abstract = "Honey is very complex natural substance consisted of sugars, water, and other compounds in smaller quantities such as proteins (enzymes), organic acids, vitamins, minerals, phenolics, and a large variety of volatile compounds. Discriminating the honeys according to botanical and/or geographical origin may be possible according to their characteristic constituents including organic acids profile. These acids are related to the colour and flavour of honey and its chemical properties such as acidity, pH and electrical conductivity. Honey is deceptively acidic, as the high sugar content tends to mask the acidity in the taste. Citric acid among other acids, is present in honey in moderate amount but it's presence could be potentially used as marker for authenticity control [1].

Fraudulent addition of compounds in honey sets a necesity to establish the natural level of the specific substances, and subsequently determine when this level is exceeded, indicating adulteration. Citric acid can be added to decrease pH in adulterated honey where normal pH levels have been exceeded. Also increased citrate concentration in honeys could be a result of addition of invert syrup to honey. Therefore there is a need for a method to determine citrate content in honey quickly and efficiently1. In current work a method for determination of organic acids profile in honey using ion chromatography with conductometric detection (IC-CD) without prior separation of compounds and chemical derivatization was developed. This approach for citric acid determination is characterized by LOD and LOQ values of 0.05 and 0.20 mg/L, respectively. Low RSD Sy/x value and r2 level of 0.9999 indicates a good regression model. Trueness of method was confirmed by good recoveries (108%, 104% and 95% for spiked levels 75%, 100% and 125%, respectively), while precision was confirmed by HorRat value (0.30) less than 2 [2].",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Validation and optimization of ion chromatography based method for citric acid determination in Robinia pseudoacacia honey",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6226"
}

Jakanovski, M. V., Horvacki, N. M.,& Milojković-Opsenica, D.. (2023). Validation and optimization of ion chromatography based method for citric acid determination in Robinia pseudoacacia honey. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society..
https://hdl.handle.net/21.15107/rcub_cherry_6226

Jakanovski MV, Horvacki NM, Milojković-Opsenica D. Validation and optimization of ion chromatography based method for citric acid determination in Robinia pseudoacacia honey. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6226 .

Jakanovski, Mihajlo V., Horvacki, Nikola M., Milojković-Opsenica, Dušanka, "Validation and optimization of ion chromatography based method for citric acid determination in Robinia pseudoacacia honey" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6226 .

TY  - CONF
AU  - Zrilić, Sonja
AU  - (Andrić) Živković, Jelena
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6336
AB  - Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube
SP  - 666
EP  - 669
DO  - 10.46793/ICCBI23.666Z
ER  - 

@conference{
author = "Zrilić, Sonja and (Andrić) Živković, Jelena and Zarić, Snežana",
year = "2023",
abstract = "Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube",
pages = "666-669",
doi = "10.46793/ICCBI23.666Z"
}

Zrilić, S., (Andrić) Živković, J.,& Zarić, S.. (2023). Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
Institute for Information Technologies, University of Kragujevac, Serbia., 666-669.
https://doi.org/10.46793/ICCBI23.666Z

Zrilić S, (Andrić) Živković J, Zarić S. Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:666-669.
doi:10.46793/ICCBI23.666Z .

Zrilić, Sonja, (Andrić) Živković, Jelena, Zarić, Snežana, "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):666-669,
https://doi.org/10.46793/ICCBI23.666Z . .

TY  - CONF
AU  - Zrilić, Sonja
AU  - (Andrić) Živković, Jelena
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6335
AB  - The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Influence of phthalimide substitution on the interaction with carbon nanotube
SP  - 662
EP  - 665
DO  - 10.46793/ICCBI23.662Z
ER  - 

@conference{
author = "Zrilić, Sonja and (Andrić) Živković, Jelena and Zarić, Snežana",
year = "2023",
abstract = "The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Influence of phthalimide substitution on the interaction with carbon nanotube",
pages = "662-665",
doi = "10.46793/ICCBI23.662Z"
}

Zrilić, S., (Andrić) Živković, J.,& Zarić, S.. (2023). Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
Institute for Information Technologies, University of Kragujevac, Serbia., 662-665.
https://doi.org/10.46793/ICCBI23.662Z

Zrilić S, (Andrić) Živković J, Zarić S. Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;:662-665.
doi:10.46793/ICCBI23.662Z .

Zrilić, Sonja, (Andrić) Živković, Jelena, Zarić, Snežana, "Influence of phthalimide substitution on the interaction with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023):662-665,
https://doi.org/10.46793/ICCBI23.662Z . .