TY  - JOUR
AU  - Petković-Cvetković, Jelena
AU  - Božić, Bojan
AU  - Banjac, Nebojša
AU  - Ladarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko J.
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
PY  - 2019
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5071
AB  - Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), H-1 and C-13 nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed.
PB  - Savez hemijskih inženjera, Beograd
T2  - HEMIJSKA INDUSTRIJA
T1  - Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents
EP  - 137
IS  - 2
SP  - 125
VL  - 73
DO  - 10.2298/HEMIND190214011P
ER  - 

@article{
author = "Petković-Cvetković, Jelena and Božić, Bojan and Banjac, Nebojša and Ladarević, Jelena and Vitnik, Vesna and Vitnik, Željko J. and Valentić, Nataša and Ušćumlić, Gordana",
year = "2019",
abstract = "Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), H-1 and C-13 nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed.",
publisher = "Savez hemijskih inženjera, Beograd",
journal = "HEMIJSKA INDUSTRIJA",
title = "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents",
pages = "137-125",
number = "2",
volume = "73",
doi = "10.2298/HEMIND190214011P"
}

Petković-Cvetković, J., Božić, B., Banjac, N., Ladarević, J., Vitnik, V., Vitnik, Ž. J., Valentić, N.,& Ušćumlić, G.. (2019). Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in HEMIJSKA INDUSTRIJA
Savez hemijskih inženjera, Beograd., 73(2), 125-137.
https://doi.org/10.2298/HEMIND190214011P

Petković-Cvetković J, Božić B, Banjac N, Ladarević J, Vitnik V, Vitnik ŽJ, Valentić N, Ušćumlić G. Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in HEMIJSKA INDUSTRIJA. 2019;73(2):125-137.
doi:10.2298/HEMIND190214011P .

Petković-Cvetković, Jelena, Božić, Bojan, Banjac, Nebojša, Ladarević, Jelena, Vitnik, Vesna, Vitnik, Željko J., Valentić, Nataša, Ušćumlić, Gordana, "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents" in HEMIJSKA INDUSTRIJA, 73, no. 2 (2019):125-137,
https://doi.org/10.2298/HEMIND190214011P . .

TY  - JOUR
AU  - Petković-Cvetković, Jelena
AU  - Božić, Bojan D.
AU  - Banjac, Nebojša
AU  - Petrović, Jovana
AU  - Soković, Marina
AU  - Vitnik, Vesna
AU  - Vitnik, Željko J.
AU  - Ušćumlić, Gordana
AU  - Valentić, Nataša
PY  - 2019
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5038
AB  - In the present study, twelve new 1-aryl-3-ethyl-3-methylpyrrolidine-2,5-diones were synthesized and their structures were characterized by FT-IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. In the final step of synthetic rout, condensation between corresponding succinic acid and substituted anilines has been improved using the microwave irradiation. Significantly higher yields compared to conventional condensation have been observed. The preliminary biological results indicated that some of the synthesized compounds showed promising in vitro antifungal activities towards several test fungi. 1-(4-Bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8) exhibited significant in vitro inhibitory activities against broad spectra of fungus, and on the basis of obtained data, the investigated bromo derivative has to be observed as novel potential fungicide. The density functional theory (DFT) calculations have been performed in order to study the structure-activity relationship (SAR) of the investigated molecules. In order to prediction of the chemical activity of the molecule, the molecular electrostatic potential (MEP) map was analyzed for the optimized geometry of 1-phenyl-3-ethyl-3-methylpyrrolidine-2,5-dione (4) and 1-(4-bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8).
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives
EP  - 156
SP  - 148
VL  - 1181
DO  - 10.1016/j.molstruc.2018.12.083
ER  - 

@article{
author = "Petković-Cvetković, Jelena and Božić, Bojan D. and Banjac, Nebojša and Petrović, Jovana and Soković, Marina and Vitnik, Vesna and Vitnik, Željko J. and Ušćumlić, Gordana and Valentić, Nataša",
year = "2019",
abstract = "In the present study, twelve new 1-aryl-3-ethyl-3-methylpyrrolidine-2,5-diones were synthesized and their structures were characterized by FT-IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. In the final step of synthetic rout, condensation between corresponding succinic acid and substituted anilines has been improved using the microwave irradiation. Significantly higher yields compared to conventional condensation have been observed. The preliminary biological results indicated that some of the synthesized compounds showed promising in vitro antifungal activities towards several test fungi. 1-(4-Bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8) exhibited significant in vitro inhibitory activities against broad spectra of fungus, and on the basis of obtained data, the investigated bromo derivative has to be observed as novel potential fungicide. The density functional theory (DFT) calculations have been performed in order to study the structure-activity relationship (SAR) of the investigated molecules. In order to prediction of the chemical activity of the molecule, the molecular electrostatic potential (MEP) map was analyzed for the optimized geometry of 1-phenyl-3-ethyl-3-methylpyrrolidine-2,5-dione (4) and 1-(4-bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8).",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives",
pages = "156-148",
volume = "1181",
doi = "10.1016/j.molstruc.2018.12.083"
}

Petković-Cvetković, J., Božić, B. D., Banjac, N., Petrović, J., Soković, M., Vitnik, V., Vitnik, Ž. J., Ušćumlić, G.,& Valentić, N.. (2019). Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1181, 148-156.
https://doi.org/10.1016/j.molstruc.2018.12.083

Petković-Cvetković J, Božić BD, Banjac N, Petrović J, Soković M, Vitnik V, Vitnik ŽJ, Ušćumlić G, Valentić N. Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives. in Journal of Molecular Structure. 2019;1181:148-156.
doi:10.1016/j.molstruc.2018.12.083 .

Petković-Cvetković, Jelena, Božić, Bojan D., Banjac, Nebojša, Petrović, Jovana, Soković, Marina, Vitnik, Vesna, Vitnik, Željko J., Ušćumlić, Gordana, Valentić, Nataša, "Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives" in Journal of Molecular Structure, 1181 (2019):148-156,
https://doi.org/10.1016/j.molstruc.2018.12.083 . .

TY  - JOUR
AU  - Banjac, Nebojša
AU  - Božić, Bojan D.
AU  - Mirković, Jelena M.
AU  - Vitnik, Vesna
AU  - Vitnik, Željko J.
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/4375
AB  - A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides
EP  - 282
SP  - 271
VL  - 1129
DO  - 10.1016/j.molstruc.2016.09.086
ER  - 

@article{
author = "Banjac, Nebojša and Božić, Bojan D. and Mirković, Jelena M. and Vitnik, Vesna and Vitnik, Željko J. and Valentić, Nataša and Ušćumlić, Gordana",
year = "2017",
abstract = "A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides",
pages = "282-271",
volume = "1129",
doi = "10.1016/j.molstruc.2016.09.086"
}

Banjac, N., Božić, B. D., Mirković, J. M., Vitnik, V., Vitnik, Ž. J., Valentić, N.,& Ušćumlić, G.. (2017). Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1129, 271-282.
https://doi.org/10.1016/j.molstruc.2016.09.086

Banjac N, Božić BD, Mirković JM, Vitnik V, Vitnik ŽJ, Valentić N, Ušćumlić G. Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure. 2017;1129:271-282.
doi:10.1016/j.molstruc.2016.09.086 .

Banjac, Nebojša, Božić, Bojan D., Mirković, Jelena M., Vitnik, Vesna, Vitnik, Željko J., Valentić, Nataša, Ušćumlić, Gordana, "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides" in Journal of Molecular Structure, 1129 (2017):271-282,
https://doi.org/10.1016/j.molstruc.2016.09.086 . .

TY  - JOUR
AU  - Vitnik, Željko J.
AU  - Popović-Djordjević, Jelena
AU  - Vitnik, Vesna
PY  - 2017
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/4390
AB  - The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione
EP  - 108
SP  - 97
VL  - 1137
DO  - 10.1016/j.molstruc.2017.02.012
ER  - 

@article{
author = "Vitnik, Željko J. and Popović-Djordjević, Jelena and Vitnik, Vesna",
year = "2017",
abstract = "The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione",
pages = "108-97",
volume = "1137",
doi = "10.1016/j.molstruc.2017.02.012"
}

Vitnik, Ž. J., Popović-Djordjević, J.,& Vitnik, V.. (2017). Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1137, 97-108.
https://doi.org/10.1016/j.molstruc.2017.02.012

Vitnik ŽJ, Popović-Djordjević J, Vitnik V. Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione. in Journal of Molecular Structure. 2017;1137:97-108.
doi:10.1016/j.molstruc.2017.02.012 .

Vitnik, Željko J., Popović-Djordjević, Jelena, Vitnik, Vesna, "Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione" in Journal of Molecular Structure, 1137 (2017):97-108,
https://doi.org/10.1016/j.molstruc.2017.02.012 . .

TY  - JOUR
AU  - Filipović, Nenad
AU  - Bjelogrlić, Snežana
AU  - Marinković, Aleksandar
AU  - Verbić, Tatjana Z.
AU  - Cvijetić, Ilija N.
AU  - Sencanski, Milan
AU  - Rodić, Marko
AU  - Vujcić, Miroslava
AU  - Sladić, Dušan M.
AU  - Striković, Zlatko
AU  - Todorović, Tamara R.
AU  - Muller, Christian D.
PY  - 2015
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/3749
AB  - A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.
PB  - Royal Soc Chemistry, Cambridge
T2  - RSC Advances
T1  - Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction
EP  - 95211
IS  - 115
SP  - 95191
VL  - 5
DO  - 10.1039/c5ra19849f
ER  - 

@article{
author = "Filipović, Nenad and Bjelogrlić, Snežana and Marinković, Aleksandar and Verbić, Tatjana Z. and Cvijetić, Ilija N. and Sencanski, Milan and Rodić, Marko and Vujcić, Miroslava and Sladić, Dušan M. and Striković, Zlatko and Todorović, Tamara R. and Muller, Christian D.",
year = "2015",
abstract = "A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists of a cation [Zn(Hqasesc)(2)](2+), two perchlorate anions and one ethanol solvent molecule. The interaction of calf thymus (CT) DNA and human serum albumin (HSA) with the Zn(II) complex was explored using absorption and emission spectral methods, and also has been supported by molecular docking studies. The complex has more affinity to minor DNA groove than major, with no significant intercalation. The HSA interaction studies of the complex revealed the quenching of the intrinsic fluorescence of the HSA through a static quenching mechanism. The antitumor activity of the ligand and the complex against pancreatic adenocarcinoma cell line (AsPC-1) and acute monocytic leukemia (THP-1) cells was evaluated. Both compounds are strong concentration-dependent apoptosis inducers in THP-1 cells. While Hqasesc in AsPC-1 cells induces apoptosis only at the highest concentration, treatment with the Zn complex shows a concentration-dependent apoptotic response, where the treated cells are arrested in the G1-to-S phase accompanied with extensive activation of caspase-8 and -9. These results indicate that the ligand and Zn(II) complex display cell phenotype specific activity.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "RSC Advances",
title = "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction",
pages = "95211-95191",
number = "115",
volume = "5",
doi = "10.1039/c5ra19849f"
}

Filipović, N., Bjelogrlić, S., Marinković, A., Verbić, T. Z., Cvijetić, I. N., Sencanski, M., Rodić, M., Vujcić, M., Sladić, D. M., Striković, Z., Todorović, T. R.,& Muller, C. D.. (2015). Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances
Royal Soc Chemistry, Cambridge., 5(115), 95191-95211.
https://doi.org/10.1039/c5ra19849f

Filipović N, Bjelogrlić S, Marinković A, Verbić TZ, Cvijetić IN, Sencanski M, Rodić M, Vujcić M, Sladić DM, Striković Z, Todorović TR, Muller CD. Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction. in RSC Advances. 2015;5(115):95191-95211.
doi:10.1039/c5ra19849f .

Filipović, Nenad, Bjelogrlić, Snežana, Marinković, Aleksandar, Verbić, Tatjana Z., Cvijetić, Ilija N., Sencanski, Milan, Rodić, Marko, Vujcić, Miroslava, Sladić, Dušan M., Striković, Zlatko, Todorović, Tamara R., Muller, Christian D., "Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction" in RSC Advances, 5, no. 115 (2015):95191-95211,
https://doi.org/10.1039/c5ra19849f . .