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  - JOUR
AU  - Pastor, Ferenc T.
AU  - Dojčinović, Biljana P.
AU  - Kodranov, Igor D.
AU  - Gorjanović, Stanislava
AU  - Ivanović, Tijana
AU  - Popović, Daniela Ž.
AU  - Miladinović, Jelena
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6390
AB  - Due to the similar chemical properties of Ni2+ and Co2+, several dozens of adsorptive stripping voltammetric (AdSV) methods have been developed for their simultaneous determination. The question was would there be some benefits if a stripping method made for simultaneous determination of Ni2+ and Co2+ will be optimized for the determination of only one of them (Ni2+). It was found that the optimized method has for an order of magnitude lower LOQ (1.89×10−10 M), an order of magnitude lower influence of Co2+, and the applicability of one calibration line for four orders of magnitude of Ni2+ concentration. The influence of some common anions and cations has been examined. The developed method was successfully applied for nickel content determination in real samples. The suitability of the developed method for the determination of Co2+ from the same solution in the second run, upon optimizations of deposition potential and time, was also explored. The LOQ obtained for Co2+ (3.61×10−11 M) is almost two orders of magnitude lower than LOQ of the method for simultaneous determination of both cations and, its LOD and LOQ are among few lowest obtained by AdSV methods for Co2+ determination. The developed method for Ni2+ and Co2+ determination from the same solution in two successive runs has significantly better analytical performances than the starting method for their simultaneous determination in one run.
PB  - Wiley
T2  - Electroanalysis
T1  - 2 in 1 versus 1 plus 1 – Outcomes of the transformation of adsorptive stripping method for the Ni2+ and Co2+ determination
VL  - n/a
IS  - n/a
SP  - e202300259
DO  - 10.1002/elan.202300259
ER  - 

@article{
author = "Pastor, Ferenc T. and Dojčinović, Biljana P. and Kodranov, Igor D. and Gorjanović, Stanislava and Ivanović, Tijana and Popović, Daniela Ž. and Miladinović, Jelena",
abstract = "Due to the similar chemical properties of Ni2+ and Co2+, several dozens of adsorptive stripping voltammetric (AdSV) methods have been developed for their simultaneous determination. The question was would there be some benefits if a stripping method made for simultaneous determination of Ni2+ and Co2+ will be optimized for the determination of only one of them (Ni2+). It was found that the optimized method has for an order of magnitude lower LOQ (1.89×10−10 M), an order of magnitude lower influence of Co2+, and the applicability of one calibration line for four orders of magnitude of Ni2+ concentration. The influence of some common anions and cations has been examined. The developed method was successfully applied for nickel content determination in real samples. The suitability of the developed method for the determination of Co2+ from the same solution in the second run, upon optimizations of deposition potential and time, was also explored. The LOQ obtained for Co2+ (3.61×10−11 M) is almost two orders of magnitude lower than LOQ of the method for simultaneous determination of both cations and, its LOD and LOQ are among few lowest obtained by AdSV methods for Co2+ determination. The developed method for Ni2+ and Co2+ determination from the same solution in two successive runs has significantly better analytical performances than the starting method for their simultaneous determination in one run.",
publisher = "Wiley",
journal = "Electroanalysis",
title = "2 in 1 versus 1 plus 1 – Outcomes of the transformation of adsorptive stripping method for the Ni2+ and Co2+ determination",
volume = "n/a",
number = "n/a",
pages = "e202300259",
doi = "10.1002/elan.202300259"
}

Pastor, F. T., Dojčinović, B. P., Kodranov, I. D., Gorjanović, S., Ivanović, T., Popović, D. Ž.,& Miladinović, J..2 in 1 versus 1 plus 1 – Outcomes of the transformation of adsorptive stripping method for the Ni2+ and Co2+ determination. in Electroanalysis
Wiley., n/a(n/a), e202300259.
https://doi.org/10.1002/elan.202300259

Pastor FT, Dojčinović BP, Kodranov ID, Gorjanović S, Ivanović T, Popović DŽ, Miladinović J. 2 in 1 versus 1 plus 1 – Outcomes of the transformation of adsorptive stripping method for the Ni2+ and Co2+ determination. in Electroanalysis.n/a(n/a):e202300259.
doi:10.1002/elan.202300259 .

Pastor, Ferenc T., Dojčinović, Biljana P., Kodranov, Igor D., Gorjanović, Stanislava, Ivanović, Tijana, Popović, Daniela Ž., Miladinović, Jelena, "2 in 1 versus 1 plus 1 – Outcomes of the transformation of adsorptive stripping method for the Ni2+ and Co2+ determination" in Electroanalysis, n/a, no. n/a:e202300259,
https://doi.org/10.1002/elan.202300259 . .

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  - Ćurčić, Vladimir
AU  - Olszewski, Mateusz
AU  - Maciejewska, Natalia
AU  - Višnjevac, Aleksandar
AU  - Srdić-Rajić, Tatjana
AU  - Dobričić, Vladimir
AU  - García-Sosa, Alfonso T.
AU  - Kokanov, Sanja B.
AU  - Araškov, Jovana
AU  - Silvestri, Romano
AU  - Schüle, Roland
AU  - Jung, Manfred
AU  - Nikolić, Milan
AU  - Filipović, Nenad R.
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6392
AB  - Heterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures since they constitute several Food and Drug Administration (FDA)-approved drugs for cancer treatment. Herein, we report the synthesis, in silico evaluation of the ADMET profiles, and in vitro investigation of the anticancer activity of a series of novel thiazolyl-hydrazones based on the 8-quinoline (1a–c), 2-quinoline (2a–c), and 8-hydroxy-2-quinolyl moiety (3a–c). The panel of several human cancer cell lines and the nontumorigenic human embryonic kidney cell line HEK-293 were used to evaluate the compound-mediated in vitro anticancer activities, leading to [2-(2-(quinolyl-8-ol-2-ylmethylene)hydrazinyl)]-4-(4-methoxyphenyl)-1,3-thiazole (3c) as the most promising compound. The study revealed that 3c blocks the cell-cycle progression of a human colon cancer cell line (HCT-116) in the S phase and induces DNA double-strand breaks. Also, our findings demonstrate that 3c accumulates in lysosomes, ultimately leading to the cell death of the hepatocellular carcinoma cell line (Hep-G2) and HCT-116 cells, by the mechanism of autophagy inhibition.
PB  - John Wiley and Sons Inc
T2  - Archiv der Pharmazie
T2  - Archiv der Pharmazie
T1  - Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition
VL  - n/a
IS  - n/a
SP  - e2300426
DO  - 10.1002/ardp.202300426
ER  - 

@article{
author = "Ćurčić, Vladimir and Olszewski, Mateusz and Maciejewska, Natalia and Višnjevac, Aleksandar and Srdić-Rajić, Tatjana and Dobričić, Vladimir and García-Sosa, Alfonso T. and Kokanov, Sanja B. and Araškov, Jovana and Silvestri, Romano and Schüle, Roland and Jung, Manfred and Nikolić, Milan and Filipović, Nenad R.",
abstract = "Heterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures since they constitute several Food and Drug Administration (FDA)-approved drugs for cancer treatment. Herein, we report the synthesis, in silico evaluation of the ADMET profiles, and in vitro investigation of the anticancer activity of a series of novel thiazolyl-hydrazones based on the 8-quinoline (1a–c), 2-quinoline (2a–c), and 8-hydroxy-2-quinolyl moiety (3a–c). The panel of several human cancer cell lines and the nontumorigenic human embryonic kidney cell line HEK-293 were used to evaluate the compound-mediated in vitro anticancer activities, leading to [2-(2-(quinolyl-8-ol-2-ylmethylene)hydrazinyl)]-4-(4-methoxyphenyl)-1,3-thiazole (3c) as the most promising compound. The study revealed that 3c blocks the cell-cycle progression of a human colon cancer cell line (HCT-116) in the S phase and induces DNA double-strand breaks. Also, our findings demonstrate that 3c accumulates in lysosomes, ultimately leading to the cell death of the hepatocellular carcinoma cell line (Hep-G2) and HCT-116 cells, by the mechanism of autophagy inhibition.",
publisher = "John Wiley and Sons Inc",
journal = "Archiv der Pharmazie, Archiv der Pharmazie",
title = "Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition",
volume = "n/a",
number = "n/a",
pages = "e2300426",
doi = "10.1002/ardp.202300426"
}

Ćurčić, V., Olszewski, M., Maciejewska, N., Višnjevac, A., Srdić-Rajić, T., Dobričić, V., García-Sosa, A. T., Kokanov, S. B., Araškov, J., Silvestri, R., Schüle, R., Jung, M., Nikolić, M.,& Filipović, N. R..Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition. in Archiv der Pharmazie
John Wiley and Sons Inc., n/a(n/a), e2300426.
https://doi.org/10.1002/ardp.202300426

Ćurčić V, Olszewski M, Maciejewska N, Višnjevac A, Srdić-Rajić T, Dobričić V, García-Sosa AT, Kokanov SB, Araškov J, Silvestri R, Schüle R, Jung M, Nikolić M, Filipović NR. Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition. in Archiv der Pharmazie.n/a(n/a):e2300426.
doi:10.1002/ardp.202300426 .

Ćurčić, Vladimir, Olszewski, Mateusz, Maciejewska, Natalia, Višnjevac, Aleksandar, Srdić-Rajić, Tatjana, Dobričić, Vladimir, García-Sosa, Alfonso T., Kokanov, Sanja B., Araškov, Jovana, Silvestri, Romano, Schüle, Roland, Jung, Manfred, Nikolić, Milan, Filipović, Nenad R., "Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition" in Archiv der Pharmazie, n/a, no. n/a:e2300426,
https://doi.org/10.1002/ardp.202300426 . .

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6445
AB  - New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.
PB  - American Chemical Society
T2  - Journal of Physical Chemistry Letters
T1  - New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions
VL  - 15
SP  - 1294
EP  - 1304
DO  - 10.1021/acs.jpclett.3c03399
ER  - 

@article{
author = "Milovanović, Milan R. and Zarić, Snežana D.",
year = "2024",
abstract = "New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy surfaces at a very accurate quantum chemical CCSD(T)/CBS level. The data reveal the existence of antiparallel interactions in crystal structures and significant interaction energies. Data from the CSD for alcohol–alcohol dimers show 49.2% of contacts with classical hydrogen bonds and 10.1% of contacts with antiparallel interactions, while for alcohol–water dimers, 59.4% of contacts are classical hydrogen bonds and only 0.6% of contacts are antiparallel interactions. The calculations were performed on methanol, ethanol, and n-propanol dimers. Classical hydrogen-bonded alcohol–alcohol and alcohol–water dimers have interaction energies of up to −6.2 kcal/mol and up to −5.5 kcal/mol, respectively. Antiparallel interactions in alcohol–alcohol and alcohol–water dimers have interaction energies of up to −4.7 kcal/mol and up to −4.4 kcal/mol, respectively. Symmetry-adapted perturbation theory analysis for antiparallel interactions shows their electrostatic nature.",
publisher = "American Chemical Society",
journal = "Journal of Physical Chemistry Letters",
title = "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions",
volume = "15",
pages = "1294-1304",
doi = "10.1021/acs.jpclett.3c03399"
}

Milovanović, M. R.,& Zarić, S. D.. (2024). New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters
American Chemical Society., 15, 1294-1304.
https://doi.org/10.1021/acs.jpclett.3c03399

Milovanović MR, Zarić SD. New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions. in Journal of Physical Chemistry Letters. 2024;15:1294-1304.
doi:10.1021/acs.jpclett.3c03399 .

Milovanović, Milan R., Zarić, Snežana D., "New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions" in Journal of Physical Chemistry Letters, 15 (2024):1294-1304,
https://doi.org/10.1021/acs.jpclett.3c03399 . .

TY  - JOUR
AU  - Blagojević Filipović, Jelena P.
AU  - Vojislavljević-Vasilev, Dubravka Z.
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6457
AB  - Interactions of coordinated ammonia and C6-aromatic rings were studied by analyzing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. Interactions between coordinated ammonia and C6-aromatic rings in the crystal structures from the CSD can have one, two, or three ammine ligands interacting with the aromatic ring, while the most frequent are the interactions with one interacting ammine ligand. The distance between coordinated ammonia and the aromatic ring is significantly influenced by charges of the species; the shortest distances were observed for interactions with oppositely charged species. The interaction energies were calculated in model systems between the benzene molecule and coordinated ammonia in metal ammine complexes. In the calculations, we studied the influence of the number of interacting ammine ligands, the complex charge, the metal atom size and the coordination number on the strength of the interactions. The results show that the interaction strength increases with an increasing number of interacting ammine ligands, with an increasing complex charge and with a decreasing metal atom size and the coordination number in the ammine complex. For example, the interaction between the [Co(NH3)6]3+ complex and benzene is the weakest in the case of one interacting ammine ligand (−30.82 kcal/mol), stronger in the case of two interacting ammine ligands (−33.61 kcal/mol), and the strongest in the case of three interacting ligands (−34.16 kcal/mol). For metal complexes with charges +1, +2, and +3, the calculated interaction energies with one interacting ammine ligand can be as strong as −10.51, −15.75, and −30.82 kcal/mol. Complexes [Ni(NH3)6]2+ and [Cd(NH3)6]2+ differ by the metal atom size. The interaction is stronger in the case of the smaller [Ni(NH3)6]2+ complex (−15.75 kcal/mol) compared to the larger [Cd(NH3)6]2+ complex (−12.94 kcal/mol). In addition, complexes with coordination number four form stronger interactions than complexes with coordination number six. In the cases with two interacting ammine ligands, the interacting energy in the [Pt(NH3)4]2+/benzene system is −22.09 kcal/mol, while in the [Cd(NH3)6]2+/benzene system, it is −14.93 kcal/mol.
PB  - American Chemical Society
T2  - Crystal Growth & Design
T1  - Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere
VL  - 24
IS  - 4
SP  - 1705
EP  - 1714
DO  - 10.1021/acs.cgd.3c01346
ER  - 

@article{
author = "Blagojević Filipović, Jelena P. and Vojislavljević-Vasilev, Dubravka Z. and Zarić, Snežana D.",
year = "2024",
abstract = "Interactions of coordinated ammonia and C6-aromatic rings were studied by analyzing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. Interactions between coordinated ammonia and C6-aromatic rings in the crystal structures from the CSD can have one, two, or three ammine ligands interacting with the aromatic ring, while the most frequent are the interactions with one interacting ammine ligand. The distance between coordinated ammonia and the aromatic ring is significantly influenced by charges of the species; the shortest distances were observed for interactions with oppositely charged species. The interaction energies were calculated in model systems between the benzene molecule and coordinated ammonia in metal ammine complexes. In the calculations, we studied the influence of the number of interacting ammine ligands, the complex charge, the metal atom size and the coordination number on the strength of the interactions. The results show that the interaction strength increases with an increasing number of interacting ammine ligands, with an increasing complex charge and with a decreasing metal atom size and the coordination number in the ammine complex. For example, the interaction between the [Co(NH3)6]3+ complex and benzene is the weakest in the case of one interacting ammine ligand (−30.82 kcal/mol), stronger in the case of two interacting ammine ligands (−33.61 kcal/mol), and the strongest in the case of three interacting ligands (−34.16 kcal/mol). For metal complexes with charges +1, +2, and +3, the calculated interaction energies with one interacting ammine ligand can be as strong as −10.51, −15.75, and −30.82 kcal/mol. Complexes [Ni(NH3)6]2+ and [Cd(NH3)6]2+ differ by the metal atom size. The interaction is stronger in the case of the smaller [Ni(NH3)6]2+ complex (−15.75 kcal/mol) compared to the larger [Cd(NH3)6]2+ complex (−12.94 kcal/mol). In addition, complexes with coordination number four form stronger interactions than complexes with coordination number six. In the cases with two interacting ammine ligands, the interacting energy in the [Pt(NH3)4]2+/benzene system is −22.09 kcal/mol, while in the [Cd(NH3)6]2+/benzene system, it is −14.93 kcal/mol.",
publisher = "American Chemical Society",
journal = "Crystal Growth & Design",
title = "Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere",
volume = "24",
number = "4",
pages = "1705-1714",
doi = "10.1021/acs.cgd.3c01346"
}

Blagojević Filipović, J. P., Vojislavljević-Vasilev, D. Z.,& Zarić, S. D.. (2024). Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere. in Crystal Growth & Design
American Chemical Society., 24(4), 1705-1714.
https://doi.org/10.1021/acs.cgd.3c01346

Blagojević Filipović JP, Vojislavljević-Vasilev DZ, Zarić SD. Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere. in Crystal Growth & Design. 2024;24(4):1705-1714.
doi:10.1021/acs.cgd.3c01346 .

Blagojević Filipović, Jelena P., Vojislavljević-Vasilev, Dubravka Z., Zarić, Snežana D., "Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere" in Crystal Growth & Design, 24, no. 4 (2024):1705-1714,
https://doi.org/10.1021/acs.cgd.3c01346 . .

TY  - DATA
AU  - Savić, Slađana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6470
AB  - Here we see the nonthermal plasma reactor in argon atmosphere, with coaxial configuration and dielectric barrier discharge, at 35 W of discharge power.
This reactor was employed to degrade propranolol, a widely used beta-blocker.

The reactor design by University of Belgrade - Faculty of Physics

Captured by Sladjana Savic, sladjana@chem.bg.ac.rs University of Belgrade - Faculty of Chemistry
AB  - Ovde vidimo netermalni plazma reaktor u atmosferi argona, sa koaksijalnom konfiguracijom i dielektričnim barijernim pražnjenjem, pri 35 V snage pražnjenja. Ovaj reaktor je korišćen za razgradnju propranolola, široko korišćenog beta-blokatora. Dizajn reaktora Univerzitet u Beogradu - Fizički fakultet. Snimila Slađana Savić, sladjana@chem.bg.ac.rs Univerzitet u Beogradu - Hemijski fakultet
T1  - Argon plasma at 35 W in nonthermal plasma reactor - an original DBD reactor
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6470
ER  - 

@misc{
author = "Savić, Slađana D.",
year = "2024",
abstract = "Here we see the nonthermal plasma reactor in argon atmosphere, with coaxial configuration and dielectric barrier discharge, at 35 W of discharge power.
This reactor was employed to degrade propranolol, a widely used beta-blocker.

The reactor design by University of Belgrade - Faculty of Physics

Captured by Sladjana Savic, sladjana@chem.bg.ac.rs University of Belgrade - Faculty of Chemistry, Ovde vidimo netermalni plazma reaktor u atmosferi argona, sa koaksijalnom konfiguracijom i dielektričnim barijernim pražnjenjem, pri 35 V snage pražnjenja. Ovaj reaktor je korišćen za razgradnju propranolola, široko korišćenog beta-blokatora. Dizajn reaktora Univerzitet u Beogradu - Fizički fakultet. Snimila Slađana Savić, sladjana@chem.bg.ac.rs Univerzitet u Beogradu - Hemijski fakultet",
title = "Argon plasma at 35 W in nonthermal plasma reactor - an original DBD reactor",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6470"
}

Savić, S. D.. (2024). Argon plasma at 35 W in nonthermal plasma reactor - an original DBD reactor. .
https://hdl.handle.net/21.15107/rcub_cherry_6470

Savić SD. Argon plasma at 35 W in nonthermal plasma reactor - an original DBD reactor. 2024;.
https://hdl.handle.net/21.15107/rcub_cherry_6470 .

Savić, Slađana D., "Argon plasma at 35 W in nonthermal plasma reactor - an original DBD reactor" (2024),
https://hdl.handle.net/21.15107/rcub_cherry_6470 .

TY  - JOUR
AU  - Uzelac, Tamara N.
AU  - Smiljanić, Katarina
AU  - Takić, Marija
AU  - Sarac, Ivana
AU  - Petovic-Oggiano, Gordana
AU  - Nikolić, Milan
AU  - Jovanović, Vesna B.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6429
AB  - The binding of ubiquitous serum ligands (free fatty acids) to human serum albumin (HSA)
or its glycation can affect thiol group reactivity, thus influencing its antioxidant activity. The effects
of stearic acid (SA) and glucose binding on HSA structural changes and thiol group content and
reactivity were monitored by fluoroscopy and the Ellman method during a 14-day incubation in
molar ratios to HSA that mimic pathophysiological conditions. Upon incubation with 5 mM glucose,
HSA glycation was the same as HSA without it, in three different HSA:SA molar ratios (HSA:SA-
1:1-2-4). The protective effect of SA on the antioxidant property of HSA under different glucose
regimes (5-10-20 mM) was significantly affected by molar ratios of HSA:SA. Thiol reactivity was fully
restored with 5–20 mM glucose at a 1:1 HSA:SA ratio, while the highest thiol content recovery was in
pathological glucose regimes at a 1:1 HSA:SA ratio. The SA affinity for HSA increased significantly
(1.5- and 1.3-fold, p < 0.01) with 5 and 10 mM glucose compared to the control. These results deepen
the knowledge about the possible regulation of the antioxidant role of HSA in diabetes and other
pathophysiological conditions and enable the design of future HSA-drug studies which, in turn, is
important for clinicians when designing information-based treatments.
PB  - MDPI
T2  - International Journal of Molecular Sciences
T1  - The Thiol Group Reactivity and the Antioxidant Property of Human Serum Albumin Are Controlled by the Joint Action of Fatty Acids and Glucose Binding
VL  - 5
SP  - 2335
DO  - 10.3390/ijms25042335
ER  - 

@article{
author = "Uzelac, Tamara N. and Smiljanić, Katarina and Takić, Marija and Sarac, Ivana and Petovic-Oggiano, Gordana and Nikolić, Milan and Jovanović, Vesna B.",
year = "2024",
abstract = "The binding of ubiquitous serum ligands (free fatty acids) to human serum albumin (HSA)
or its glycation can affect thiol group reactivity, thus influencing its antioxidant activity. The effects
of stearic acid (SA) and glucose binding on HSA structural changes and thiol group content and
reactivity were monitored by fluoroscopy and the Ellman method during a 14-day incubation in
molar ratios to HSA that mimic pathophysiological conditions. Upon incubation with 5 mM glucose,
HSA glycation was the same as HSA without it, in three different HSA:SA molar ratios (HSA:SA-
1:1-2-4). The protective effect of SA on the antioxidant property of HSA under different glucose
regimes (5-10-20 mM) was significantly affected by molar ratios of HSA:SA. Thiol reactivity was fully
restored with 5–20 mM glucose at a 1:1 HSA:SA ratio, while the highest thiol content recovery was in
pathological glucose regimes at a 1:1 HSA:SA ratio. The SA affinity for HSA increased significantly
(1.5- and 1.3-fold, p < 0.01) with 5 and 10 mM glucose compared to the control. These results deepen
the knowledge about the possible regulation of the antioxidant role of HSA in diabetes and other
pathophysiological conditions and enable the design of future HSA-drug studies which, in turn, is
important for clinicians when designing information-based treatments.",
publisher = "MDPI",
journal = "International Journal of Molecular Sciences",
title = "The Thiol Group Reactivity and the Antioxidant Property of Human Serum Albumin Are Controlled by the Joint Action of Fatty Acids and Glucose Binding",
volume = "5",
pages = "2335",
doi = "10.3390/ijms25042335"
}

Uzelac, T. N., Smiljanić, K., Takić, M., Sarac, I., Petovic-Oggiano, G., Nikolić, M.,& Jovanović, V. B.. (2024). The Thiol Group Reactivity and the Antioxidant Property of Human Serum Albumin Are Controlled by the Joint Action of Fatty Acids and Glucose Binding. in International Journal of Molecular Sciences
MDPI., 5, 2335.
https://doi.org/10.3390/ijms25042335

Uzelac TN, Smiljanić K, Takić M, Sarac I, Petovic-Oggiano G, Nikolić M, Jovanović VB. The Thiol Group Reactivity and the Antioxidant Property of Human Serum Albumin Are Controlled by the Joint Action of Fatty Acids and Glucose Binding. in International Journal of Molecular Sciences. 2024;5:2335.
doi:10.3390/ijms25042335 .

Uzelac, Tamara N., Smiljanić, Katarina, Takić, Marija, Sarac, Ivana, Petovic-Oggiano, Gordana, Nikolić, Milan, Jovanović, Vesna B., "The Thiol Group Reactivity and the Antioxidant Property of Human Serum Albumin Are Controlled by the Joint Action of Fatty Acids and Glucose Binding" in International Journal of Molecular Sciences, 5 (2024):2335,
https://doi.org/10.3390/ijms25042335 . .

TY  - DATA
AU  - Smiljanić, Katarina
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6462
AB  - This research dataset encompasess the post-translational and protein modificatrion profiles of raw and roasted shrimpts done with tandem mass spectroscopy (Orbitrap Exploris 240) and processed with PEAKS X pro Studio, with its PTM engine. From these level of results (PEAKS PTM) an ptm profiling was extracted and presented here. An .rar file was created containing ptm profile of raw shirmp and prtm profile of the roasted shrimp in an excel format.
PB  - Univerzitet u Beogradu - Hemijski fakultet
T2  - Journal of Functional Foods
T1  - Research data for: Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods Elsevier., 113, 106052. https://doi.org/10.1016/j.jff.2024.106052
VL  - 113
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6462
ER  - 

@misc{
author = "Smiljanić, Katarina",
year = "2024",
abstract = "This research dataset encompasess the post-translational and protein modificatrion profiles of raw and roasted shrimpts done with tandem mass spectroscopy (Orbitrap Exploris 240) and processed with PEAKS X pro Studio, with its PTM engine. From these level of results (PEAKS PTM) an ptm profiling was extracted and presented here. An .rar file was created containing ptm profile of raw shirmp and prtm profile of the roasted shrimp in an excel format.",
publisher = "Univerzitet u Beogradu - Hemijski fakultet",
journal = "Journal of Functional Foods",
title = "Research data for: Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods Elsevier., 113, 106052. https://doi.org/10.1016/j.jff.2024.106052",
volume = "113",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6462"
}

Smiljanić, K.. (2024). Research data for: Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods Elsevier., 113, 106052. https://doi.org/10.1016/j.jff.2024.106052. in Journal of Functional Foods
Univerzitet u Beogradu - Hemijski fakultet., 113.
https://hdl.handle.net/21.15107/rcub_cherry_6462

Smiljanić K. Research data for: Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods Elsevier., 113, 106052. https://doi.org/10.1016/j.jff.2024.106052. in Journal of Functional Foods. 2024;113.
https://hdl.handle.net/21.15107/rcub_cherry_6462 .

Smiljanić, Katarina, "Research data for: Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods Elsevier., 113, 106052. https://doi.org/10.1016/j.jff.2024.106052" in Journal of Functional Foods, 113 (2024),
https://hdl.handle.net/21.15107/rcub_cherry_6462 .

TY  - JOUR
AU  - Khulal, Urmila
AU  - Đukić, Teodora
AU  - Smiljanić, Katarina
AU  - Vasović, Tamara
AU  - Aćimović, Jelena
AU  - Rajković, Andreja
AU  - Ćirković-Veličković, Tanja
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6437
AB  - Meat samples were subjected to thermal processing combined with simulated INFOGEST in vitro gastrointestinal (GI) digestion. Protein modifications (PMs) were screened with commercially available PM-specific antibodies. Specific proteins at 20, 37, 50, and 65 kDa react to more than 3 PM-specific antibodies among meat proteins. Lysine methylation and methionine oxidation were the most prominent PMs in WB. Mass spectrometry confirmed bands at ≈20 kDa as allergenic proteins: sarcoplasmic calcium-binding protein in oyster, 37 kDa as tropomyosin in shrimp, oyster, and abalone. MS-identified PMs of shellfish allergens were aligned to the IgE binding epitopes. GI digestion-resistant peptides of shellfish proteins were identified as paramyosins in oyster and abalone and SBP in shrimp. Our results point to the high susceptibility of immunodominant epitopes of major shellfish allergens to PMs. In TPM, saturation of oxidative modification increases with thermal processing resulting in higher susceptibility of TPM to gastric digestion.
PB  - Elsevier
T2  - Journal of Functional Foods
T1  - Protein modifications screening of raw and thermally treated meat gastrointestinal digesta
VL  - 113
SP  - 106052
DO  - 10.1016/j.jff.2024.106052
ER  - 

@article{
author = "Khulal, Urmila and Đukić, Teodora and Smiljanić, Katarina and Vasović, Tamara and Aćimović, Jelena and Rajković, Andreja and Ćirković-Veličković, Tanja",
year = "2024",
abstract = "Meat samples were subjected to thermal processing combined with simulated INFOGEST in vitro gastrointestinal (GI) digestion. Protein modifications (PMs) were screened with commercially available PM-specific antibodies. Specific proteins at 20, 37, 50, and 65 kDa react to more than 3 PM-specific antibodies among meat proteins. Lysine methylation and methionine oxidation were the most prominent PMs in WB. Mass spectrometry confirmed bands at ≈20 kDa as allergenic proteins: sarcoplasmic calcium-binding protein in oyster, 37 kDa as tropomyosin in shrimp, oyster, and abalone. MS-identified PMs of shellfish allergens were aligned to the IgE binding epitopes. GI digestion-resistant peptides of shellfish proteins were identified as paramyosins in oyster and abalone and SBP in shrimp. Our results point to the high susceptibility of immunodominant epitopes of major shellfish allergens to PMs. In TPM, saturation of oxidative modification increases with thermal processing resulting in higher susceptibility of TPM to gastric digestion.",
publisher = "Elsevier",
journal = "Journal of Functional Foods",
title = "Protein modifications screening of raw and thermally treated meat gastrointestinal digesta",
volume = "113",
pages = "106052",
doi = "10.1016/j.jff.2024.106052"
}

Khulal, U., Đukić, T., Smiljanić, K., Vasović, T., Aćimović, J., Rajković, A.,& Ćirković-Veličković, T.. (2024). Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods
Elsevier., 113, 106052.
https://doi.org/10.1016/j.jff.2024.106052

Khulal U, Đukić T, Smiljanić K, Vasović T, Aćimović J, Rajković A, Ćirković-Veličković T. Protein modifications screening of raw and thermally treated meat gastrointestinal digesta. in Journal of Functional Foods. 2024;113:106052.
doi:10.1016/j.jff.2024.106052 .

Khulal, Urmila, Đukić, Teodora, Smiljanić, Katarina, Vasović, Tamara, Aćimović, Jelena, Rajković, Andreja, Ćirković-Veličković, Tanja, "Protein modifications screening of raw and thermally treated meat gastrointestinal digesta" in Journal of Functional Foods, 113 (2024):106052,
https://doi.org/10.1016/j.jff.2024.106052 . .

TY  - JOUR
AU  - Aničić, Neda
AU  - Matekalo, Dragana
AU  - Skorić, Marijana
AU  - Gašić, Uroš M.
AU  - Nestorović Živković, Jasmina
AU  - Dmitrović, Slavica
AU  - Božunović, Jelena
AU  - Milutinović, Milica
AU  - Petrović, Luka
AU  - Dimitrijević, Milena
AU  - Anđelković, Boban D.
AU  - Mišić, Danijela
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6454
AB  - Iridoids, a class of atypical monoterpenes, exhibit exceptional diversity within the Nepeta genus (subfam. Nepetoidae, fam. Lamiaceae).The majority of these plants produce iridoids of the unique stereochemistry, with nepetalactones (NLs) predominating; however, a few Nepeta species lack these compounds. By comparatively analyzing metabolomics, transcriptomics, gene co-expression, and phylogenetic data of the iridoid-producing N. rtanjensis Diklić & Milojević and iridoid-lacking N. nervosa Royle & Bentham, we presumed that one of the factors responsible for the absence of these compounds in N. nervosa is iridoid synthase (ISY). Two orthologues of ISY were mined from leaves transcriptome of N. rtanjensis (NrPRISE1 and NrPRISE2), while in N. nervosa only one (NnPRISE) was identified, and it was phylogenetically closer to the representatives of the Family 1 isoforms, designated as P5βRs. Organ-specific and MeJA-elicited profiling of iridoid content and co-expression analysis of IBG candidates, highlighted NrPRISE2 and NnPRISE as promising candidates for ISY orthologues, and their function was confirmed using in vitro assays with recombinant proteins, after heterologous expression of recombinant proteins in E. coli and their His-tag affinity purification. NrPRISE2 demonstrated ISY activity both in vitro and likely in planta, which was supported by the 3D modeling and molecular docking analysis, thus reclassification of NrPRISE2 to NrISY is accordingly recommended. NnPRISE also displays in vitro ISY-like activity, while its role under in vivo conditions was not here unambiguously confirmed. Most probably under in vivo conditions the NnPRISE lacks substrates to act upon, as a result of the loss of function of some of the upstream enzymes of the iridoid pathway. Our ongoing work is conducted towards re-establishing the biosynthesis of iridoids in N. nervosa.
PB  - Frontiers Media
T2  - Frontiers in Plant Science
T1  - Functional iridoid synthases from iridoid producing and non-producing Nepeta species (subfam. Nepetoidae, fam. Lamiaceae)
VL  - 14
DO  - 10.3389/fpls.2023.1211453
ER  - 

@article{
author = "Aničić, Neda and Matekalo, Dragana and Skorić, Marijana and Gašić, Uroš M. and Nestorović Živković, Jasmina and Dmitrović, Slavica and Božunović, Jelena and Milutinović, Milica and Petrović, Luka and Dimitrijević, Milena and Anđelković, Boban D. and Mišić, Danijela",
year = "2024",
abstract = "Iridoids, a class of atypical monoterpenes, exhibit exceptional diversity within the Nepeta genus (subfam. Nepetoidae, fam. Lamiaceae).The majority of these plants produce iridoids of the unique stereochemistry, with nepetalactones (NLs) predominating; however, a few Nepeta species lack these compounds. By comparatively analyzing metabolomics, transcriptomics, gene co-expression, and phylogenetic data of the iridoid-producing N. rtanjensis Diklić & Milojević and iridoid-lacking N. nervosa Royle & Bentham, we presumed that one of the factors responsible for the absence of these compounds in N. nervosa is iridoid synthase (ISY). Two orthologues of ISY were mined from leaves transcriptome of N. rtanjensis (NrPRISE1 and NrPRISE2), while in N. nervosa only one (NnPRISE) was identified, and it was phylogenetically closer to the representatives of the Family 1 isoforms, designated as P5βRs. Organ-specific and MeJA-elicited profiling of iridoid content and co-expression analysis of IBG candidates, highlighted NrPRISE2 and NnPRISE as promising candidates for ISY orthologues, and their function was confirmed using in vitro assays with recombinant proteins, after heterologous expression of recombinant proteins in E. coli and their His-tag affinity purification. NrPRISE2 demonstrated ISY activity both in vitro and likely in planta, which was supported by the 3D modeling and molecular docking analysis, thus reclassification of NrPRISE2 to NrISY is accordingly recommended. NnPRISE also displays in vitro ISY-like activity, while its role under in vivo conditions was not here unambiguously confirmed. Most probably under in vivo conditions the NnPRISE lacks substrates to act upon, as a result of the loss of function of some of the upstream enzymes of the iridoid pathway. Our ongoing work is conducted towards re-establishing the biosynthesis of iridoids in N. nervosa.",
publisher = "Frontiers Media",
journal = "Frontiers in Plant Science",
title = "Functional iridoid synthases from iridoid producing and non-producing Nepeta species (subfam. Nepetoidae, fam. Lamiaceae)",
volume = "14",
doi = "10.3389/fpls.2023.1211453"
}

Aničić, N., Matekalo, D., Skorić, M., Gašić, U. M., Nestorović Živković, J., Dmitrović, S., Božunović, J., Milutinović, M., Petrović, L., Dimitrijević, M., Anđelković, B. D.,& Mišić, D.. (2024). Functional iridoid synthases from iridoid producing and non-producing Nepeta species (subfam. Nepetoidae, fam. Lamiaceae). in Frontiers in Plant Science
Frontiers Media., 14.
https://doi.org/10.3389/fpls.2023.1211453

Aničić N, Matekalo D, Skorić M, Gašić UM, Nestorović Živković J, Dmitrović S, Božunović J, Milutinović M, Petrović L, Dimitrijević M, Anđelković BD, Mišić D. Functional iridoid synthases from iridoid producing and non-producing Nepeta species (subfam. Nepetoidae, fam. Lamiaceae). in Frontiers in Plant Science. 2024;14.
doi:10.3389/fpls.2023.1211453 .

Aničić, Neda, Matekalo, Dragana, Skorić, Marijana, Gašić, Uroš M., Nestorović Živković, Jasmina, Dmitrović, Slavica, Božunović, Jelena, Milutinović, Milica, Petrović, Luka, Dimitrijević, Milena, Anđelković, Boban D., Mišić, Danijela, "Functional iridoid synthases from iridoid producing and non-producing Nepeta species (subfam. Nepetoidae, fam. Lamiaceae)" in Frontiers in Plant Science, 14 (2024),
https://doi.org/10.3389/fpls.2023.1211453 . .

TY  - JOUR
AU  - Đekić, Ilija
AU  - Lević, Steva
AU  - Šmigić, Nada
AU  - Bouleau, Arthur
AU  - Ilijević, Konstantin
AU  - Roganović, Jovana
AU  - Rakić, Vesna
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6459
AB  - Titanium dioxide (TiO2) is banned in some countries but its use is still permitted in others. The global food supply chain is therefore challenged with the need to use rapid and reliable testing methods to either detect the presence of TiO2 or to quantify its concentration. The goal of this study was to determine the feasibility of using color, texture profile analysis, Raman microscopy, and X-ray fluorescence (XRF) spectroscopy to detect and quantify TiO2 in fillings used in the pastry and confectionery industry. In this study, two types of fillings were investigated: vanilla based and chocolate based. All fillings were prepared in four different variations – without TiO2 and with three concentrations as follows: 0.25 g*kg-1, 0.5 g*kg-1, or 0.75 g*kg-1 TiO2 per sample. The methods were selected for their ability to analyze the samples in a short period of time. All of the methods showed moderate to high potential for detecting TiO2 in the samples. The results reveal how TiO2 affects the food matrix color and texture. Use of Raman microscopy confirms its detectability, although concentrations of TiO2 do not follow a pattern. X-ray fluorescence spectroscopy showed the greatest potential as it can not only detect TiO2 but can also quantify its concentration in the samples. The highest potential for quantifying the concentration of this food additive was achieved with XRF.
T2  - Journal of the Science of Food and Agriculture
T1  - Challenges and potential for detecting and quantifying titanium dioxide in food
VL  - n/a
DO  - 10.1002/jsfa.13356
ER  - 

@article{
author = "Đekić, Ilija and Lević, Steva and Šmigić, Nada and Bouleau, Arthur and Ilijević, Konstantin and Roganović, Jovana and Rakić, Vesna",
year = "2024",
abstract = "Titanium dioxide (TiO2) is banned in some countries but its use is still permitted in others. The global food supply chain is therefore challenged with the need to use rapid and reliable testing methods to either detect the presence of TiO2 or to quantify its concentration. The goal of this study was to determine the feasibility of using color, texture profile analysis, Raman microscopy, and X-ray fluorescence (XRF) spectroscopy to detect and quantify TiO2 in fillings used in the pastry and confectionery industry. In this study, two types of fillings were investigated: vanilla based and chocolate based. All fillings were prepared in four different variations – without TiO2 and with three concentrations as follows: 0.25 g*kg-1, 0.5 g*kg-1, or 0.75 g*kg-1 TiO2 per sample. The methods were selected for their ability to analyze the samples in a short period of time. All of the methods showed moderate to high potential for detecting TiO2 in the samples. The results reveal how TiO2 affects the food matrix color and texture. Use of Raman microscopy confirms its detectability, although concentrations of TiO2 do not follow a pattern. X-ray fluorescence spectroscopy showed the greatest potential as it can not only detect TiO2 but can also quantify its concentration in the samples. The highest potential for quantifying the concentration of this food additive was achieved with XRF.",
journal = "Journal of the Science of Food and Agriculture",
title = "Challenges and potential for detecting and quantifying titanium dioxide in food",
volume = "n/a",
doi = "10.1002/jsfa.13356"
}

Đekić, I., Lević, S., Šmigić, N., Bouleau, A., Ilijević, K., Roganović, J.,& Rakić, V.. (2024). Challenges and potential for detecting and quantifying titanium dioxide in food. in Journal of the Science of Food and Agriculture, n/a.
https://doi.org/10.1002/jsfa.13356

Đekić I, Lević S, Šmigić N, Bouleau A, Ilijević K, Roganović J, Rakić V. Challenges and potential for detecting and quantifying titanium dioxide in food. in Journal of the Science of Food and Agriculture. 2024;n/a.
doi:10.1002/jsfa.13356 .

Đekić, Ilija, Lević, Steva, Šmigić, Nada, Bouleau, Arthur, Ilijević, Konstantin, Roganović, Jovana, Rakić, Vesna, "Challenges and potential for detecting and quantifying titanium dioxide in food" in Journal of the Science of Food and Agriculture, n/a (2024),
https://doi.org/10.1002/jsfa.13356 . .

TY  - JOUR
AU  - Lazović, Mila
AU  - Ivković, Đurđa
AU  - Jankov, Milica
AU  - Dimkić, Ivica
AU  - Janakiev, Tamara
AU  - Trifković, Jelena
AU  - Milojković-Opsenica, Dušanka
AU  - Ristivojević, Petar
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6444
AB  - Due to the promising applications of propolis as a natural food preservative, functional ingredient or supplement, on one side, and the inherent toxicity and high volatility of organic solvents used for extraction of phenolics from propolis, a range of natural eutectic solvents (NESs) was evaluated for the extraction of phenolic compounds from poplar type propolis to create “green-labelled” food products. The phenolic profile of novel green propolis extracts was evaluated using high-performance thin-layer chromatography, while 16 phenolic compounds were quantified by ultra-high-performance liquid chromatography hyphenated with mass spectrometry. Pinocembrin and chrysin were the most dominant phenolics with an average concentration of 3111 and 3039 mg/kg in lactic acid-based NES, respectively. Biological activity, such as antioxidative and antimicrobial activities, were determined using spectrophotometric and well diffusion methods. Considering all spectrophotometric assays lactic acid-based presented as the best extraction medium for phenolic extraction, with TPC, TFC and RSA values 150.0 mg GAE/g, 190.0 mg RUE/g, and 132.8 mg TE/g on average, respectively. From 38 studied NESs, choline-chloride:tartaric acid (1:1 n/n), glycerol:lactic acid (1:1 n/n) and glycine: lactic acid (1:3 n/n) were the most promising extraction medium for obtaining the propolis extracts enriched with bioactive compounds. Additionally, proposed green solvents were proved to be the designer solvents and showed potential to be tuned to target specific phenolic compounds. Improved, or at least maintained, biological activity of NES propolis extracts support its application in agriculture industry.
PB  - Elsevier
T2  - Food Bioscience
T1  - Enhancement of propolis food preservation and functional ingredient characteristics by natural eutectic solvents extraction of phytochemicals
VL  - 57
SP  - 103467
DO  - 10.1016/j.fbio.2023.103467
ER  - 

@article{
author = "Lazović, Mila and Ivković, Đurđa and Jankov, Milica and Dimkić, Ivica and Janakiev, Tamara and Trifković, Jelena and Milojković-Opsenica, Dušanka and Ristivojević, Petar",
year = "2024",
abstract = "Due to the promising applications of propolis as a natural food preservative, functional ingredient or supplement, on one side, and the inherent toxicity and high volatility of organic solvents used for extraction of phenolics from propolis, a range of natural eutectic solvents (NESs) was evaluated for the extraction of phenolic compounds from poplar type propolis to create “green-labelled” food products. The phenolic profile of novel green propolis extracts was evaluated using high-performance thin-layer chromatography, while 16 phenolic compounds were quantified by ultra-high-performance liquid chromatography hyphenated with mass spectrometry. Pinocembrin and chrysin were the most dominant phenolics with an average concentration of 3111 and 3039 mg/kg in lactic acid-based NES, respectively. Biological activity, such as antioxidative and antimicrobial activities, were determined using spectrophotometric and well diffusion methods. Considering all spectrophotometric assays lactic acid-based presented as the best extraction medium for phenolic extraction, with TPC, TFC and RSA values 150.0 mg GAE/g, 190.0 mg RUE/g, and 132.8 mg TE/g on average, respectively. From 38 studied NESs, choline-chloride:tartaric acid (1:1 n/n), glycerol:lactic acid (1:1 n/n) and glycine: lactic acid (1:3 n/n) were the most promising extraction medium for obtaining the propolis extracts enriched with bioactive compounds. Additionally, proposed green solvents were proved to be the designer solvents and showed potential to be tuned to target specific phenolic compounds. Improved, or at least maintained, biological activity of NES propolis extracts support its application in agriculture industry.",
publisher = "Elsevier",
journal = "Food Bioscience",
title = "Enhancement of propolis food preservation and functional ingredient characteristics by natural eutectic solvents extraction of phytochemicals",
volume = "57",
pages = "103467",
doi = "10.1016/j.fbio.2023.103467"
}

Lazović, M., Ivković, Đ., Jankov, M., Dimkić, I., Janakiev, T., Trifković, J., Milojković-Opsenica, D.,& Ristivojević, P.. (2024). Enhancement of propolis food preservation and functional ingredient characteristics by natural eutectic solvents extraction of phytochemicals. in Food Bioscience
Elsevier., 57, 103467.
https://doi.org/10.1016/j.fbio.2023.103467

Lazović M, Ivković Đ, Jankov M, Dimkić I, Janakiev T, Trifković J, Milojković-Opsenica D, Ristivojević P. Enhancement of propolis food preservation and functional ingredient characteristics by natural eutectic solvents extraction of phytochemicals. in Food Bioscience. 2024;57:103467.
doi:10.1016/j.fbio.2023.103467 .

Lazović, Mila, Ivković, Đurđa, Jankov, Milica, Dimkić, Ivica, Janakiev, Tamara, Trifković, Jelena, Milojković-Opsenica, Dušanka, Ristivojević, Petar, "Enhancement of propolis food preservation and functional ingredient characteristics by natural eutectic solvents extraction of phytochemicals" in Food Bioscience, 57 (2024):103467,
https://doi.org/10.1016/j.fbio.2023.103467 . .

TY  - CONF
AU  - Smiljanić, Katarina
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6435
AB  - Protein post-translational modifications and those induced by food processing (PTMs) occur in many
forms and can widely influence protein structure and behaviour. Yet, their structural and functional
aspects in protein architecture are mainly overlooked. Until recently, this was mostly a consequence
of insurmountable obstacles related to their global proteome identification and quantification via
mass spectrometry-based proteomics. However, recent advancement in high-resolution tandem mass
spectrometry, coupled with dedicated software, such as PEAKS Studio for an unspecified identification
of PTMs, enabled their confident mapping. In our recent works we have established a method for
global, open and relative quantitative profiling of PTMs without enrichment step, demonstrating its
usefulness in environmental (1), biomedical (2) and food technology (3) sciences.
PTMs could influence enzyme hydrolytic efficiency. This was a starting point to grow the idea of porcine
trypsin being used in proteomics to serve as a probe to decipher differences in scissile bond hydrolysis
caused by PTMs, based on steric and charge changes introduced as a possible hindrance or facilitation
to its active site. We further hypothesized that the effects observed would be even more pronounced
with human trypsin, since it is less efficient compared to the porcine counterpart. Therefore, we have
reassessed our porcine-derived trypsin-generated proteomic data of the major peanut allergen Ara h 1
from the raw and roasted peanut, to look for possible facilitating/hindrance effects on trypsin digestion
efficacy caused by PTMs positioned on K/R residues, by developing a manual method to analyse the
extent of trypsin hydrolytic efficiency on modified and unmodified sequences. The algorithm based on
machine learning of the big proteomic data in public repositories could be made to determine enzyme
cleavage efficiency in relation to PTMs presence based on our developed manual method and it could
be applied in other life science fields. This topic is important for understanding of peanut (food) allergy
and human gastrointestinal digestion of proteins and PTMs introduced by food processing
PB  - Black Sea Association of food science and technology (B-FoST)
C3  - 3rd Black Sea Association of Food Science and Technology- B-FoST 2023 Congress, 13th-14th December, 2023, Belgrade, Serbia
T1  - Do post-translational and processing-born food protein modifications affect protein digestibility and their immune properties?
SP  - 19
EP  - 19
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6435
ER  - 

@conference{
author = "Smiljanić, Katarina",
year = "2024",
abstract = "Protein post-translational modifications and those induced by food processing (PTMs) occur in many
forms and can widely influence protein structure and behaviour. Yet, their structural and functional
aspects in protein architecture are mainly overlooked. Until recently, this was mostly a consequence
of insurmountable obstacles related to their global proteome identification and quantification via
mass spectrometry-based proteomics. However, recent advancement in high-resolution tandem mass
spectrometry, coupled with dedicated software, such as PEAKS Studio for an unspecified identification
of PTMs, enabled their confident mapping. In our recent works we have established a method for
global, open and relative quantitative profiling of PTMs without enrichment step, demonstrating its
usefulness in environmental (1), biomedical (2) and food technology (3) sciences.
PTMs could influence enzyme hydrolytic efficiency. This was a starting point to grow the idea of porcine
trypsin being used in proteomics to serve as a probe to decipher differences in scissile bond hydrolysis
caused by PTMs, based on steric and charge changes introduced as a possible hindrance or facilitation
to its active site. We further hypothesized that the effects observed would be even more pronounced
with human trypsin, since it is less efficient compared to the porcine counterpart. Therefore, we have
reassessed our porcine-derived trypsin-generated proteomic data of the major peanut allergen Ara h 1
from the raw and roasted peanut, to look for possible facilitating/hindrance effects on trypsin digestion
efficacy caused by PTMs positioned on K/R residues, by developing a manual method to analyse the
extent of trypsin hydrolytic efficiency on modified and unmodified sequences. The algorithm based on
machine learning of the big proteomic data in public repositories could be made to determine enzyme
cleavage efficiency in relation to PTMs presence based on our developed manual method and it could
be applied in other life science fields. This topic is important for understanding of peanut (food) allergy
and human gastrointestinal digestion of proteins and PTMs introduced by food processing",
publisher = "Black Sea Association of food science and technology (B-FoST)",
journal = "3rd Black Sea Association of Food Science and Technology- B-FoST 2023 Congress, 13th-14th December, 2023, Belgrade, Serbia",
title = "Do post-translational and processing-born food protein modifications affect protein digestibility and their immune properties?",
pages = "19-19",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6435"
}

Smiljanić, K.. (2024). Do post-translational and processing-born food protein modifications affect protein digestibility and their immune properties?. in 3rd Black Sea Association of Food Science and Technology- B-FoST 2023 Congress, 13th-14th December, 2023, Belgrade, Serbia
Black Sea Association of food science and technology (B-FoST)., 19-19.
https://hdl.handle.net/21.15107/rcub_cherry_6435

Smiljanić K. Do post-translational and processing-born food protein modifications affect protein digestibility and their immune properties?. in 3rd Black Sea Association of Food Science and Technology- B-FoST 2023 Congress, 13th-14th December, 2023, Belgrade, Serbia. 2024;:19-19.
https://hdl.handle.net/21.15107/rcub_cherry_6435 .

Smiljanić, Katarina, "Do post-translational and processing-born food protein modifications affect protein digestibility and their immune properties?" in 3rd Black Sea Association of Food Science and Technology- B-FoST 2023 Congress, 13th-14th December, 2023, Belgrade, Serbia (2024):19-19,
https://hdl.handle.net/21.15107/rcub_cherry_6435 .

TY  - JOUR
AU  - Jakšić, Jovana
AU  - Milinković, Evgenija
AU  - Cvetanović, Katarina
AU  - Tokić Vujošević, Zorana
AU  - Jovanov, Vladislav
AU  - Mitrović, Aleksandra D.
AU  - Maslak, Veselin
PY  - 2024
UR  - https://pubs.rsc.org/en/content/articlelanding/2024/cp/d3cp04322c
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6422
AB  - In this study,we conducted a comprehensive investigation of newly synthesized fullerene derivatives developed for potential application in perovskite solar cells (PSCs). We explored three novel dihydrofuran-fused C60 fullerene derivatives (13, 14, and 15) that we respecifically designed to enhance solubility and interaction with the substrate, fluorine-dopedtinoxide (FTO). A comparative analysis was performed, with reference to the widely used phenyl-C61-butyric acid methyl ester (PCBM) and compound 12, from which 13, 14, and 15 are derived, to assess the impact of sugar units on materials properties.The synthesized compounds demonstrated significant solubility in common organic solvents, a critical factor in their potential application in wet-processed PSCs. Our investigation included electrochemical property analysis, thin film deposition, surface characterization, and electrochemical impedance spectroscopy (EIS). EIS measurements unveiled key in sights into charge transfer properties at the electrode/electrolyte interface, making the compounds attractive candidates for electron transport layers (ETLs) in PSCs.
T2  - Physical Chemistry Chemical Physics
T1  - Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study
VL  - 26
IS  - 1
SP  - 517
EP  - 523
DO  - 10.1039/D3CP04322C
ER  - 

@article{
author = "Jakšić, Jovana and Milinković, Evgenija and Cvetanović, Katarina and Tokić Vujošević, Zorana and Jovanov, Vladislav and Mitrović, Aleksandra D. and Maslak, Veselin",
year = "2024",
abstract = "In this study,we conducted a comprehensive investigation of newly synthesized fullerene derivatives developed for potential application in perovskite solar cells (PSCs). We explored three novel dihydrofuran-fused C60 fullerene derivatives (13, 14, and 15) that we respecifically designed to enhance solubility and interaction with the substrate, fluorine-dopedtinoxide (FTO). A comparative analysis was performed, with reference to the widely used phenyl-C61-butyric acid methyl ester (PCBM) and compound 12, from which 13, 14, and 15 are derived, to assess the impact of sugar units on materials properties.The synthesized compounds demonstrated significant solubility in common organic solvents, a critical factor in their potential application in wet-processed PSCs. Our investigation included electrochemical property analysis, thin film deposition, surface characterization, and electrochemical impedance spectroscopy (EIS). EIS measurements unveiled key in sights into charge transfer properties at the electrode/electrolyte interface, making the compounds attractive candidates for electron transport layers (ETLs) in PSCs.",
journal = "Physical Chemistry Chemical Physics",
title = "Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study",
volume = "26",
number = "1",
pages = "517-523",
doi = "10.1039/D3CP04322C"
}

Jakšić, J., Milinković, E., Cvetanović, K., Tokić Vujošević, Z., Jovanov, V., Mitrović, A. D.,& Maslak, V.. (2024). Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study. in Physical Chemistry Chemical Physics, 26(1), 517-523.
https://doi.org/10.1039/D3CP04322C

Jakšić J, Milinković E, Cvetanović K, Tokić Vujošević Z, Jovanov V, Mitrović AD, Maslak V. Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study. in Physical Chemistry Chemical Physics. 2024;26(1):517-523.
doi:10.1039/D3CP04322C .

Jakšić, Jovana, Milinković, Evgenija, Cvetanović, Katarina, Tokić Vujošević, Zorana, Jovanov, Vladislav, Mitrović, Aleksandra D., Maslak, Veselin, "Exploring fullerene derivatives for optoelectronic applications: synthesis and characterization study" in Physical Chemistry Chemical Physics, 26, no. 1 (2024):517-523,
https://doi.org/10.1039/D3CP04322C . .

TY  - JOUR
AU  - Baranac-Stojanović, Marija
AU  - Aleksić, Jovana
AU  - Stojanović, Milovan
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6417
AB  - Computational investigationattheBHandHLYP/6-311+G(d,p) leveloftheoryofthegas-phasetautomerismof2-and4-pyridonesconfirmedtheslightprevalenceof lactiminthecaseof theformer,but its dominance inthecaseof the latter, asshownpreviously. Examinationof aromaticitybyusingHOMA, EDDB, NBOdel, NICSandAICD led to theconclusion that tautomerizationof 4-pyridone results in greateraromaticitygain. ItisalsodrivenbythePaulirepulsionrelief,whichwasrevealedbythetautomerizationenergydecompositionanalysis.Bycontrast, inthecaseof2-pyridone, lactimisfavouredbyorbital andelectrostatic interactions anddisfavouredby thePauli repulsion. Aromaticitygain in this case is smaller.Thepositionofthetautomericequilibriumcanbemodulatedbysubstituent inductiveeffects(Cl andF), inductiveandresonanceeffects (NH2andNO2),hydrogenbonding(NO2),andmediumpolarity, theincreaseofwhichincreaseslactampopulation.
T2  - Organic & Biomolecular Chemistry
T1  - Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects
VL  - 22
IS  - 1
SP  - 144
EP  - 158
DO  - 10.1039/D3OB01588B
ER  - 

@article{
author = "Baranac-Stojanović, Marija and Aleksić, Jovana and Stojanović, Milovan",
year = "2024",
abstract = "Computational investigationattheBHandHLYP/6-311+G(d,p) leveloftheoryofthegas-phasetautomerismof2-and4-pyridonesconfirmedtheslightprevalenceof lactiminthecaseof theformer,but its dominance inthecaseof the latter, asshownpreviously. Examinationof aromaticitybyusingHOMA, EDDB, NBOdel, NICSandAICD led to theconclusion that tautomerizationof 4-pyridone results in greateraromaticitygain. ItisalsodrivenbythePaulirepulsionrelief,whichwasrevealedbythetautomerizationenergydecompositionanalysis.Bycontrast, inthecaseof2-pyridone, lactimisfavouredbyorbital andelectrostatic interactions anddisfavouredby thePauli repulsion. Aromaticitygain in this case is smaller.Thepositionofthetautomericequilibriumcanbemodulatedbysubstituent inductiveeffects(Cl andF), inductiveandresonanceeffects (NH2andNO2),hydrogenbonding(NO2),andmediumpolarity, theincreaseofwhichincreaseslactampopulation.",
journal = "Organic & Biomolecular Chemistry",
title = "Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects",
volume = "22",
number = "1",
pages = "144-158",
doi = "10.1039/D3OB01588B"
}

Baranac-Stojanović, M., Aleksić, J.,& Stojanović, M.. (2024). Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects. in Organic & Biomolecular Chemistry, 22(1), 144-158.
https://doi.org/10.1039/D3OB01588B

Baranac-Stojanović M, Aleksić J, Stojanović M. Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects. in Organic & Biomolecular Chemistry. 2024;22(1):144-158.
doi:10.1039/D3OB01588B .

Baranac-Stojanović, Marija, Aleksić, Jovana, Stojanović, Milovan, "Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects" in Organic & Biomolecular Chemistry, 22, no. 1 (2024):144-158,
https://doi.org/10.1039/D3OB01588B . .

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/123456789/6414
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 and 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 and 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 and 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 and 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 and Photobiology B: Biology, 250 (2024):112818,
https://doi.org/10.1016/j.jphotobiol.2023.112818 . .

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  - JOUR
AU  - Krishna de Guzman, Maria
AU  - Stanić-Vučinić, Dragana
AU  - Gligorijević, Nikola
AU  - Wimmer, Lukas
AU  - Gasparyan, Manvel
AU  - Lujić, Tamara
AU  - Vasović, Tamara
AU  - Dailey, Lea Ann
AU  - Van Haute, Sam
AU  - Ćirković-Veličković, Tanja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6320
AB  - Human ingestion of microplastics (MPs) is common and inevitable due to the widespread contamination of food items, but implications on the gastric digestion of food proteins are still unknown. In this study, the interactions between pepsin and polystyrene (PS) MPs were evaluated by investigating enzyme activity and conformation in a simulated human gastric environment in the presence or absence of PS MPs. The impact on food digestion was also assessed by monitoring the kinetics of protein hydrolysis through static in vitro gastric digestion of cow's milk contaminated with PS. The binding of pepsin to PS showed that the surface chemistry of MPs dictates binding affinity. The key contributor to pepsin adsorption seems to be π−π interactions between the aromatic residues and the PS phenyl rings. During quick exposure (10 min) of pepsin to increasing concentrations (222, 2219, 22188 particles/mL) of 10 μm PS (PS10) and 100 μm PS (PS100), total enzymatic activities were not affected remarkably. However, upon prolonged exposure at 1 and 2 h, preferential binding of pepsin to the small, low zeta-potential PS caused structural changes in the protein which led to a significant reduction of its activity. Digestion of cow's milk mixed with PS10 resulted in transient accumulation of larger peptides (10–35 kDa) and reduced bioavailability of short peptides (2–9 kDa) in the gastric phase. This, however, was only observed at extremely high PS10 concentration (0.3 mg/mL or 5.46E+05 particles/mL). The digestion of milk peptides, bound preferentially over pepsin within the hard corona on the PS10 surface, was delayed up to 15 min in comparison to bulk protein digestion. Intact caseins, otherwise rapidly digested, remained bound to PS10 in the hard corona for up to 15 min. This work presents valuable insights regarding the interaction of MPs, food proteins, and pepsin, and their dynamics during gastric digestion.
PB  - Elsevier
T2  - Environmental Pollution
T1  - Small polystyrene microplastics interfere with the breakdown of milk proteins during static in vitro simulated human gastric digestion
VL  - 335
SP  - 122282
DO  - 10.1016/j.envpol.2023.122282
ER  - 

@article{
author = "Krishna de Guzman, Maria and Stanić-Vučinić, Dragana and Gligorijević, Nikola and Wimmer, Lukas and Gasparyan, Manvel and Lujić, Tamara and Vasović, Tamara and Dailey, Lea Ann and Van Haute, Sam and Ćirković-Veličković, Tanja",
year = "2023",
abstract = "Human ingestion of microplastics (MPs) is common and inevitable due to the widespread contamination of food items, but implications on the gastric digestion of food proteins are still unknown. In this study, the interactions between pepsin and polystyrene (PS) MPs were evaluated by investigating enzyme activity and conformation in a simulated human gastric environment in the presence or absence of PS MPs. The impact on food digestion was also assessed by monitoring the kinetics of protein hydrolysis through static in vitro gastric digestion of cow's milk contaminated with PS. The binding of pepsin to PS showed that the surface chemistry of MPs dictates binding affinity. The key contributor to pepsin adsorption seems to be π−π interactions between the aromatic residues and the PS phenyl rings. During quick exposure (10 min) of pepsin to increasing concentrations (222, 2219, 22188 particles/mL) of 10 μm PS (PS10) and 100 μm PS (PS100), total enzymatic activities were not affected remarkably. However, upon prolonged exposure at 1 and 2 h, preferential binding of pepsin to the small, low zeta-potential PS caused structural changes in the protein which led to a significant reduction of its activity. Digestion of cow's milk mixed with PS10 resulted in transient accumulation of larger peptides (10–35 kDa) and reduced bioavailability of short peptides (2–9 kDa) in the gastric phase. This, however, was only observed at extremely high PS10 concentration (0.3 mg/mL or 5.46E+05 particles/mL). The digestion of milk peptides, bound preferentially over pepsin within the hard corona on the PS10 surface, was delayed up to 15 min in comparison to bulk protein digestion. Intact caseins, otherwise rapidly digested, remained bound to PS10 in the hard corona for up to 15 min. This work presents valuable insights regarding the interaction of MPs, food proteins, and pepsin, and their dynamics during gastric digestion.",
publisher = "Elsevier",
journal = "Environmental Pollution",
title = "Small polystyrene microplastics interfere with the breakdown of milk proteins during static in vitro simulated human gastric digestion",
volume = "335",
pages = "122282",
doi = "10.1016/j.envpol.2023.122282"
}

Krishna de Guzman, M., Stanić-Vučinić, D., Gligorijević, N., Wimmer, L., Gasparyan, M., Lujić, T., Vasović, T., Dailey, L. A., Van Haute, S.,& Ćirković-Veličković, T.. (2023). Small polystyrene microplastics interfere with the breakdown of milk proteins during static in vitro simulated human gastric digestion. in Environmental Pollution
Elsevier., 335, 122282.
https://doi.org/10.1016/j.envpol.2023.122282

Krishna de Guzman M, Stanić-Vučinić D, Gligorijević N, Wimmer L, Gasparyan M, Lujić T, Vasović T, Dailey LA, Van Haute S, Ćirković-Veličković T. Small polystyrene microplastics interfere with the breakdown of milk proteins during static in vitro simulated human gastric digestion. in Environmental Pollution. 2023;335:122282.
doi:10.1016/j.envpol.2023.122282 .

Krishna de Guzman, Maria, Stanić-Vučinić, Dragana, Gligorijević, Nikola, Wimmer, Lukas, Gasparyan, Manvel, Lujić, Tamara, Vasović, Tamara, Dailey, Lea Ann, Van Haute, Sam, Ćirković-Veličković, Tanja, "Small polystyrene microplastics interfere with the breakdown of milk proteins during static in vitro simulated human gastric digestion" in Environmental Pollution, 335 (2023):122282,
https://doi.org/10.1016/j.envpol.2023.122282 . .

TY  - CONF
AU  - Kasalica, Kristina
AU  - Žerađanin, Aleksandra
AU  - Joksimović, Kristina
AU  - Lješević, Marija
AU  - Butrić, Galja
AU  - Gojgić-Cvijović, Gordana D.
AU  - Beškoski, Vladimir
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6408
AB  - Razvoj hemijske industrije u prošlom veku pozitivno je uticao na životni standard, ali je za sobom ostavio značajne količine toksičnih supstanci u životnoj sredini. Dugotrajne organske zagađujuće supstance (Persistant Organic Pollutants - POPs) su antropogene hemikalije koje se zadržavaju, akumuliraju u lancu ishrane i imaju štetne posledice po zdravlje ljudi i životnu sredinu [1]. Per- i polifluoralkil supstance (PFAS) kao što su perfluorooktanska kiselina (PFOA), perfluorooktan sulfonska kiselina (PFOS) i od 2022. godine perfluoroheksan sulfonska kiselina (PFHxS) se nalaze na listi POPs hemikalija [2]. Publikacije proistekle iz istraživanja na temu PFAS supstanci ukazuju da mikroorganizmi koji su izolovani iz životne sredine zagađene ovim jedinjenjima mogu smanjiti količinu istih usled biosorpcije, ali i potencijalne biotransformacije i biodegradacije [3,4].
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Symposium Chemistry and Environmental Protection EnviroChem2023, Book of Abstract, 4-7 June 2023, Kladovo, Serbia
T1  - Isolation and characterization of microorganisms highly tolerant to perfluorinated compounds
SP  - 119
EP  - 120
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6408
ER  - 

@conference{
author = "Kasalica, Kristina and Žerađanin, Aleksandra and Joksimović, Kristina and Lješević, Marija and Butrić, Galja and Gojgić-Cvijović, Gordana D. and Beškoski, Vladimir",
year = "2023",
abstract = "Razvoj hemijske industrije u prošlom veku pozitivno je uticao na životni standard, ali je za sobom ostavio značajne količine toksičnih supstanci u životnoj sredini. Dugotrajne organske zagađujuće supstance (Persistant Organic Pollutants - POPs) su antropogene hemikalije koje se zadržavaju, akumuliraju u lancu ishrane i imaju štetne posledice po zdravlje ljudi i životnu sredinu [1]. Per- i polifluoralkil supstance (PFAS) kao što su perfluorooktanska kiselina (PFOA), perfluorooktan sulfonska kiselina (PFOS) i od 2022. godine perfluoroheksan sulfonska kiselina (PFHxS) se nalaze na listi POPs hemikalija [2]. Publikacije proistekle iz istraživanja na temu PFAS supstanci ukazuju da mikroorganizmi koji su izolovani iz životne sredine zagađene ovim jedinjenjima mogu smanjiti količinu istih usled biosorpcije, ali i potencijalne biotransformacije i biodegradacije [3,4].",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Symposium Chemistry and Environmental Protection EnviroChem2023, Book of Abstract, 4-7 June 2023, Kladovo, Serbia",
title = "Isolation and characterization of microorganisms highly tolerant to perfluorinated compounds",
pages = "119-120",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6408"
}

Kasalica, K., Žerađanin, A., Joksimović, K., Lješević, M., Butrić, G., Gojgić-Cvijović, G. D.,& Beškoski, V.. (2023). Isolation and characterization of microorganisms highly tolerant to perfluorinated compounds. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023, Book of Abstract, 4-7 June 2023, Kladovo, Serbia
Belgrade : Serbian Chemical Society., 119-120.
https://hdl.handle.net/21.15107/rcub_cherry_6408

Kasalica K, Žerađanin A, Joksimović K, Lješević M, Butrić G, Gojgić-Cvijović GD, Beškoski V. Isolation and characterization of microorganisms highly tolerant to perfluorinated compounds. in 9th Symposium Chemistry and Environmental Protection EnviroChem2023, Book of Abstract, 4-7 June 2023, Kladovo, Serbia. 2023;:119-120.
https://hdl.handle.net/21.15107/rcub_cherry_6408 .

Kasalica, Kristina, Žerađanin, Aleksandra, Joksimović, Kristina, Lješević, Marija, Butrić, Galja, Gojgić-Cvijović, Gordana D., Beškoski, Vladimir, "Isolation and characterization of microorganisms highly tolerant to perfluorinated compounds" in 9th Symposium Chemistry and Environmental Protection EnviroChem2023, Book of Abstract, 4-7 June 2023, Kladovo, Serbia (2023):119-120,
https://hdl.handle.net/21.15107/rcub_cherry_6408 .

TY  - DATA
AU  - Đapović, Milica
AU  - Apostolović, Danijela
AU  - Postić, Vojislava
AU  - Lujić, Tamara
AU  - Jovanović, Vesna
AU  - Stanić-Vučinić, Dragana
AU  - Van Hage, Marianne
AU  - Maslak, Veselin
AU  - Ćirković Velićković, Tanja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6460
AB  - Percentage of hemolysis of RBC in the presence of washed PET NPs and
unwashed NPs (with SDS) determined by incubation of human red blood cells (RBCs) from
three healthy donors. Output from the  Shimadzu UV/ViS 1800 (Kyoto, Japan) nspectrometer - raw spectral data and the calculation of percentages of hemolysis (procesesd data).
PB  - MDPI
T2  - Polymers
T1  - Research data no.1 for: Djapovic, M., Apostolović, D., Postic, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., van Hage, M., Maslak, V.,& Ćirković-Veličković, T.. (2023). Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes. in Polymers
MDPI., 15(24), 4703.
https://doi.org/10.3390/polym15244703
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6460
ER  - 

@misc{
author = "Đapović, Milica and Apostolović, Danijela and Postić, Vojislava and Lujić, Tamara and Jovanović, Vesna and Stanić-Vučinić, Dragana and Van Hage, Marianne and Maslak, Veselin and Ćirković Velićković, Tanja",
year = "2023",
abstract = "Percentage of hemolysis of RBC in the presence of washed PET NPs and
unwashed NPs (with SDS) determined by incubation of human red blood cells (RBCs) from
three healthy donors. Output from the  Shimadzu UV/ViS 1800 (Kyoto, Japan) nspectrometer - raw spectral data and the calculation of percentages of hemolysis (procesesd data).",
publisher = "MDPI",
journal = "Polymers",
title = "Research data no.1 for: Djapovic, M., Apostolović, D., Postic, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., van Hage, M., Maslak, V.,& Ćirković-Veličković, T.. (2023). Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes. in Polymers
MDPI., 15(24), 4703.
https://doi.org/10.3390/polym15244703",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6460"
}

Đapović, M., Apostolović, D., Postić, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., Van Hage, M., Maslak, V.,& Ćirković Velićković, T.. (2023). Research data no.1 for: Djapovic, M., Apostolović, D., Postic, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., van Hage, M., Maslak, V.,& Ćirković-Veličković, T.. (2023). Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes. in Polymers
MDPI., 15(24), 4703.
https://doi.org/10.3390/polym15244703. in Polymers
MDPI..
https://hdl.handle.net/21.15107/rcub_cherry_6460

Đapović M, Apostolović D, Postić V, Lujić T, Jovanović V, Stanić-Vučinić D, Van Hage M, Maslak V, Ćirković Velićković T. Research data no.1 for: Djapovic, M., Apostolović, D., Postic, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., van Hage, M., Maslak, V.,& Ćirković-Veličković, T.. (2023). Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes. in Polymers
MDPI., 15(24), 4703.
https://doi.org/10.3390/polym15244703. in Polymers. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6460 .

Đapović, Milica, Apostolović, Danijela, Postić, Vojislava, Lujić, Tamara, Jovanović, Vesna, Stanić-Vučinić, Dragana, Van Hage, Marianne, Maslak, Veselin, Ćirković Velićković, Tanja, "Research data no.1 for: Djapovic, M., Apostolović, D., Postic, V., Lujić, T., Jovanović, V., Stanić-Vučinić, D., van Hage, M., Maslak, V.,& Ćirković-Veličković, T.. (2023). Characterization of Nanoprecipitated PET Nanoplastics by 1H NMR and Impact of Residual Ionic Surfactant on Viability of Human Primary Mononuclear Cells and Hemolysis of Erythrocytes. in Polymers
MDPI., 15(24), 4703.
https://doi.org/10.3390/polym15244703" in Polymers (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6460 .

TY  - JOUR
AU  - Ninković, Dragan
AU  - Moncho, Salvador
AU  - Petrović, Predrag
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
AU  - Brothers, Edward N.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6196
AB  - We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results
VL  - 62
IS  - 13
SP  - 5058
EP  - 5066
DO  - 10.1021/acs.inorgchem.2c03342
ER  - 

@article{
author = "Ninković, Dragan and Moncho, Salvador and Petrović, Predrag and Hall, Michael B. and Zarić, Snežana D. and Brothers, Edward N.",
year = "2023",
abstract = "We present results for a series of complexes derived from a titanium complex capable of activating C–H bonds under mild conditions (PNP)Ti═CHtBu(CH2tBu), where PNP = N[2-PiPr2-4-methylphenyl]2–. In addition to the initial activation of methane, a tautomerization reaction to a terminal methylidene is also explored due to methylidene’s potential use as a synthetic starting point. Analogous complexes with other low-cost 3d transition metals were studied, such as scandium, titanium, vanadium, and chromium as both isoelectronic and isocharged complexes. Our results predict that V(IV) and V(V) complexes are promising for methane C–H bond activation. The V(V) complex has a low rate-determining barrier for methane activation, specifically 16.6 kcal/mol, which is approximately 12 kcal/mol less than that for the Ti complex, as well as having a moderate tautomerization barrier of 29.8 kcal/mol, while the V(IV) complex has a methane activation barrier of 19.0 kcal/mol and a tautomerization barrier of 31.1 kcal/mol. Scandium and chromium complexes are much poorer for C–H bond activation; scandium has very high barriers, while chromium strongly overstabilizes the alkylidene intermediate, potentially stopping the further reaction. In addition to the original PNP ligand, some of the most promising ligands from a previous work were tested, although (as shown previously) modification of the ligand does not typically have large effects on the activity of the system. Our best ligand modification improves the performance of the V(V) complex via the substitution of the nitrogen in PNP by phosphorus, which reduces the tautomerization barrier by 5 to 24.4 kcal/mol.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results",
volume = "62",
number = "13",
pages = "5058-5066",
doi = "10.1021/acs.inorgchem.2c03342"
}

Ninković, D., Moncho, S., Petrović, P., Hall, M. B., Zarić, S. D.,& Brothers, E. N.. (2023). Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry
American Chemical Society., 62(13), 5058-5066.
https://doi.org/10.1021/acs.inorgchem.2c03342

Ninković D, Moncho S, Petrović P, Hall MB, Zarić SD, Brothers EN. Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results. in Inorganic Chemistry. 2023;62(13):5058-5066.
doi:10.1021/acs.inorgchem.2c03342 .

Ninković, Dragan, Moncho, Salvador, Petrović, Predrag, Hall, Michael B., Zarić, Snežana D., Brothers, Edward N., "Improving a Methane C–H Activation Complex by Metal and Ligand Alterations from Computational Results" in Inorganic Chemistry, 62, no. 13 (2023):5058-5066,
https://doi.org/10.1021/acs.inorgchem.2c03342 . .

TY  - JOUR
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6251
AB  - The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes
VL  - 823
SP  - 140509
DO  - 10.1016/j.cplett.2023.140509
ER  - 

@article{
author = "Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes",
volume = "823",
pages = "140509",
doi = "10.1016/j.cplett.2023.140509"
}

Živković, J. M.,& Zarić, S. D.. (2023). Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters
Elsevier., 823, 140509.
https://doi.org/10.1016/j.cplett.2023.140509

Živković JM, Zarić SD. Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters. 2023;823:140509.
doi:10.1016/j.cplett.2023.140509 .

Živković, Jelena M., Zarić, Snežana D., "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes" in Chemical Physics Letters, 823 (2023):140509,
https://doi.org/10.1016/j.cplett.2023.140509 . .

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6298
AB  - Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.
PB  - MDPI
T2  - Chemistry
T1  - Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database
VL  - 5
IS  - 4
SP  - 2513
EP  - 2541
DO  - 10.3390/chemistry5040164
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2023",
abstract = "Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.",
publisher = "MDPI",
journal = "Chemistry",
title = "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database",
volume = "5",
number = "4",
pages = "2513-2541",
doi = "10.3390/chemistry5040164"
}

Malenov, D. P.,& Zarić, S. D.. (2023). Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry
MDPI., 5(4), 2513-2541.
https://doi.org/10.3390/chemistry5040164

Malenov DP, Zarić SD. Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry. 2023;5(4):2513-2541.
doi:10.3390/chemistry5040164 .

Malenov, Dušan P., Zarić, Snežana D., "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database" in Chemistry, 5, no. 4 (2023):2513-2541,
https://doi.org/10.3390/chemistry5040164 . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
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 S. and Živković, Jelena and Zarić, Snežana D.",
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. S., Živković, J.,& Zarić, S. D.. (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 SS, Živković J, Zarić SD. 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 S., Živković, Jelena, Zarić, Snežana D., "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 . .