TY  - JOUR
AU  - Milanović, Žiko
AU  - Dimić, Dušan
AU  - Klein, Erik
AU  - Biela, Monika
AU  - Lukeš, Vladimir
AU  - Žižić, Milan
AU  - Avdović, Edina
AU  - Bešlo, Drago
AU  - Vojinović, Radiša
AU  - Dimitrić-Marković, Jasmina
AU  - Marković, Zoran
PY  - 2023
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2111
AB  - Coumarins represent a broad class of compounds with pronounced pharmacological properties and therapeutic potential. The pursuit of the commercialization of these compounds requires the establishment of controlled and highly efficient degradation processes, such as advanced oxidation processes (AOPs). Application of this methodology necessitates a comprehensive understanding of the degradation mechanisms of these compounds. For this reason, possible reaction routes between HO• and recently synthesized aminophenol 4,7-dihydroxycoumarin derivatives, as model systems, were examined using electron paramagnetic resonance (EPR) spectroscopy and a quantum mechanical approach (a QM-ORSA methodology) based on density functional theory (DFT). The EPR results indicated that all compounds had significantly reduced amounts of HO• radicals present in the reaction system under physiological conditions. The kinetic DFT study showed that all investigated compounds reacted with HO• via HAT/PCET and SPLET mechanisms. The estimated overall rate constants (koverall) correlated with the EPR results satisfactorily. Unlike HO• radicals, the newly formed radicals did not show (or showed negligible) activity towards biomolecule models representing biological targets. Inactivation of the formed radical species through the synergistic action of O2/NOx or the subsequent reaction with HO• was thermodynamically favored. The ecotoxicity assessment of the starting compounds and oxidation products, formed in multistage reactions with O2/NOx and HO•, indicated that the formed products showed lower acute and chronic toxicity effects on aquatic organisms than the starting compounds, which is a prerequisite for the application of AOPs procedures in the degradation of compounds.
PB  - MDPI, Basel, Switzerland
T2  - International Jornal of Environmental Research and Public Health
T1  - Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud
EP  - 2064
SP  - 2046
VL  - 20
DO  - 10.3390/ijerph20032046
ER  - 

@article{
author = "Milanović, Žiko and Dimić, Dušan and Klein, Erik and Biela, Monika and Lukeš, Vladimir and Žižić, Milan and Avdović, Edina and Bešlo, Drago and Vojinović, Radiša and Dimitrić-Marković, Jasmina and Marković, Zoran",
year = "2023",
abstract = "Coumarins represent a broad class of compounds with pronounced pharmacological properties and therapeutic potential. The pursuit of the commercialization of these compounds requires the establishment of controlled and highly efficient degradation processes, such as advanced oxidation processes (AOPs). Application of this methodology necessitates a comprehensive understanding of the degradation mechanisms of these compounds. For this reason, possible reaction routes between HO• and recently synthesized aminophenol 4,7-dihydroxycoumarin derivatives, as model systems, were examined using electron paramagnetic resonance (EPR) spectroscopy and a quantum mechanical approach (a QM-ORSA methodology) based on density functional theory (DFT). The EPR results indicated that all compounds had significantly reduced amounts of HO• radicals present in the reaction system under physiological conditions. The kinetic DFT study showed that all investigated compounds reacted with HO• via HAT/PCET and SPLET mechanisms. The estimated overall rate constants (koverall) correlated with the EPR results satisfactorily. Unlike HO• radicals, the newly formed radicals did not show (or showed negligible) activity towards biomolecule models representing biological targets. Inactivation of the formed radical species through the synergistic action of O2/NOx or the subsequent reaction with HO• was thermodynamically favored. The ecotoxicity assessment of the starting compounds and oxidation products, formed in multistage reactions with O2/NOx and HO•, indicated that the formed products showed lower acute and chronic toxicity effects on aquatic organisms than the starting compounds, which is a prerequisite for the application of AOPs procedures in the degradation of compounds.",
publisher = "MDPI, Basel, Switzerland",
journal = "International Jornal of Environmental Research and Public Health",
title = "Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud",
pages = "2064-2046",
volume = "20",
doi = "10.3390/ijerph20032046"
}

Milanović, Ž., Dimić, D., Klein, E., Biela, M., Lukeš, V., Žižić, M., Avdović, E., Bešlo, D., Vojinović, R., Dimitrić-Marković, J.,& Marković, Z.. (2023). Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud. in International Jornal of Environmental Research and Public Health
MDPI, Basel, Switzerland., 20, 2046-2064.
https://doi.org/10.3390/ijerph20032046

Milanović Ž, Dimić D, Klein E, Biela M, Lukeš V, Žižić M, Avdović E, Bešlo D, Vojinović R, Dimitrić-Marković J, Marković Z. Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud. in International Jornal of Environmental Research and Public Health. 2023;20:2046-2064.
doi:10.3390/ijerph20032046 .

Milanović, Žiko, Dimić, Dušan, Klein, Erik, Biela, Monika, Lukeš, Vladimir, Žižić, Milan, Avdović, Edina, Bešlo, Drago, Vojinović, Radiša, Dimitrić-Marković, Jasmina, Marković, Zoran, "Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Stud" in International Jornal of Environmental Research and Public Health, 20 (2023):2046-2064,
https://doi.org/10.3390/ijerph20032046 . .

TY  - JOUR
AU  - Abdulaziz, Fahad
AU  - Alabbosh, Khulood
AU  - Abdullah Odeh Alshammari, Odeh
AU  - Mohammed Bin Tuwalah, Wasan
AU  - Y. A. Alanazi, Tahani
AU  - Rakić, Aleksandra
AU  - Barić, Miljan
AU  - Marković, Milica
AU  - Jevtovic, Violeta
AU  - Dimić, Dušan
PY  - 2023
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2826
AB  - Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) complex cation with a pyridoxal-isothiosemicarbazone (PLITSC) ligand, [Co(PLITSC-2H)(NH3)3 ]+. The structure of the complex was further elucidated by the elemental analysis and spectroscopic techniques (IR and UV–VIS). Hirshfeld surface analysis was applied for the investigation of intermolecular interactions governing crystal structure. Optimization was performed at the B3LYP/6-31+ G(d,p)(H,C,N,O,S)/LanL2DZ(Co) level of theory without any geometrical con straints. The selected level of theory’s applicability was proven after comparing experimental and theoretical bond lengths and angles. The antibacterial activity of the complex towards E. coli and B. subtilis was determined and qualified as moderate compared to Streptomycin. The formation of free radical species in the presence of the complex was further verified in the fluorescence microscopy measurements. The molecular docking towards neural nitric-oxide synthase in the brain has shown that the complex structure and relative distribution of ligands were responsible for the binding to amino acids in the active pocket.
PB  - MDPI
T2  - Inorganics
T1  - Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex
IS  - 12
SP  - 11120466
VL  - 11
DO  - 10.3390/inorganics11120466
ER  - 

@article{
author = "Abdulaziz, Fahad and Alabbosh, Khulood and Abdullah Odeh Alshammari, Odeh and Mohammed Bin Tuwalah, Wasan and Y. A. Alanazi, Tahani and Rakić, Aleksandra and Barić, Miljan and Marković, Milica and Jevtovic, Violeta and Dimić, Dušan",
year = "2023",
abstract = "Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) complex cation with a pyridoxal-isothiosemicarbazone (PLITSC) ligand, [Co(PLITSC-2H)(NH3)3 ]+. The structure of the complex was further elucidated by the elemental analysis and spectroscopic techniques (IR and UV–VIS). Hirshfeld surface analysis was applied for the investigation of intermolecular interactions governing crystal structure. Optimization was performed at the B3LYP/6-31+ G(d,p)(H,C,N,O,S)/LanL2DZ(Co) level of theory without any geometrical con straints. The selected level of theory’s applicability was proven after comparing experimental and theoretical bond lengths and angles. The antibacterial activity of the complex towards E. coli and B. subtilis was determined and qualified as moderate compared to Streptomycin. The formation of free radical species in the presence of the complex was further verified in the fluorescence microscopy measurements. The molecular docking towards neural nitric-oxide synthase in the brain has shown that the complex structure and relative distribution of ligands were responsible for the binding to amino acids in the active pocket.",
publisher = "MDPI",
journal = "Inorganics",
title = "Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex",
number = "12",
pages = "11120466",
volume = "11",
doi = "10.3390/inorganics11120466"
}

Abdulaziz, F., Alabbosh, K., Abdullah Odeh Alshammari, O., Mohammed Bin Tuwalah, W., Y. A. Alanazi, T., Rakić, A., Barić, M., Marković, M., Jevtovic, V.,& Dimić, D.. (2023). Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex. in Inorganics
MDPI., 11(12), 11120466.
https://doi.org/10.3390/inorganics11120466

Abdulaziz F, Alabbosh K, Abdullah Odeh Alshammari O, Mohammed Bin Tuwalah W, Y. A. Alanazi T, Rakić A, Barić M, Marković M, Jevtovic V, Dimić D. Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex. in Inorganics. 2023;11(12):11120466.
doi:10.3390/inorganics11120466 .

Abdulaziz, Fahad, Alabbosh, Khulood, Abdullah Odeh Alshammari, Odeh, Mohammed Bin Tuwalah, Wasan, Y. A. Alanazi, Tahani, Rakić, Aleksandra, Barić, Miljan, Marković, Milica, Jevtovic, Violeta, Dimić, Dušan, "Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex" in Inorganics, 11, no. 12 (2023):11120466,
https://doi.org/10.3390/inorganics11120466 . .