Synthesis, modeling, physicochemical and biological properties of organic compounds and related metal complexes

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Synthesis, modeling, physicochemical and biological properties of organic compounds and related metal complexes (en)
Синтеза, моделовање, физичко-хемијске и биолошке особине органских једињења и одговарајућих комплекса метала (sr)
Sinteza, modelovanje, fizičko-hemijske i biološke osobine organskih jedinjenja i odgovarajućih kompleksa metala (sr_RS)
Authors

Publications

Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein

Avdović, Edina; Milenković, Dejan; Djorović, Jelena; Vuković, Nenad; Dolicanin, Zana; Trifunović, Srećko; Marković, Zoran; Jeremić, Svetlana

(2018)

TY  - CONF
AU  - Avdović, Edina
AU  - Milenković, Dejan
AU  - Djorović, Jelena
AU  - Vuković, Nenad
AU  - Dolicanin, Zana
AU  - Trifunović, Srećko
AU  - Marković, Zoran
AU  - Jeremić, Svetlana
PY  - 2018
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5654
AB  - The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated theoretically. The density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6–311+G(d,p) basis set, are performed in order to optimized the molecular structure of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.
AB  - Struktura novo sintetisanog derivata kumarina, 3- (1- (3-hidroksipropilamino) -etiliden) -hroman-2,4-diona, ispitana je primenom teorijskih metoda. Za optimizaciju strukture ispitivanog kumarinskog derivata korišćena je teorija funkcionalne gustine: B3LYP funkcional ( sa empirijskim ispravkama disperzije D3BJ) u kombinaciji sa 6-311+G(d, p) bazisnim setom. Urađen je molekulski doking, kao i analiza dobijenih rezultata kako bi se utvrdio potencijal inhibicije molekula ispitivanog jedinjenja prema humanom C-reaktivnom proteinu. Aktivnost inhibicije izračunata je za deset potencijalnih konformacija liganda unutar proteina.
C3  - 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.
T1  - Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein
T1  - Ligand-protein interakcije 3-(1-(3-hidroksipropilamino)etiliden)hroman-2,4-diona sa humanim C reaktivnim proteinom
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5654
ER  - 
@conference{
author = "Avdović, Edina and Milenković, Dejan and Djorović, Jelena and Vuković, Nenad and Dolicanin, Zana and Trifunović, Srećko and Marković, Zoran and Jeremić, Svetlana",
year = "2018",
abstract = "The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated theoretically. The density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6–311+G(d,p) basis set, are performed in order to optimized the molecular structure of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein., Struktura novo sintetisanog derivata kumarina, 3- (1- (3-hidroksipropilamino) -etiliden) -hroman-2,4-diona, ispitana je primenom teorijskih metoda. Za optimizaciju strukture ispitivanog kumarinskog derivata korišćena je teorija funkcionalne gustine: B3LYP funkcional ( sa empirijskim ispravkama disperzije D3BJ) u kombinaciji sa 6-311+G(d, p) bazisnim setom. Urađen je molekulski doking, kao i analiza dobijenih rezultata kako bi se utvrdio potencijal inhibicije molekula ispitivanog jedinjenja prema humanom C-reaktivnom proteinu. Aktivnost inhibicije izračunata je za deset potencijalnih konformacija liganda unutar proteina.",
journal = "23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.",
title = "Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein, Ligand-protein interakcije 3-(1-(3-hidroksipropilamino)etiliden)hroman-2,4-diona sa humanim C reaktivnim proteinom",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5654"
}
Avdović, E., Milenković, D., Djorović, J., Vuković, N., Dolicanin, Z., Trifunović, S., Marković, Z.,& Jeremić, S.. (2018). Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein. in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018..
https://hdl.handle.net/21.15107/rcub_agrospace_5654
Avdović E, Milenković D, Djorović J, Vuković N, Dolicanin Z, Trifunović S, Marković Z, Jeremić S. Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein. in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.. 2018;.
https://hdl.handle.net/21.15107/rcub_agrospace_5654 .
Avdović, Edina, Milenković, Dejan, Djorović, Jelena, Vuković, Nenad, Dolicanin, Zana, Trifunović, Srećko, Marković, Zoran, Jeremić, Svetlana, "Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein" in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018. (2018),
https://hdl.handle.net/21.15107/rcub_agrospace_5654 .

Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside

Avdović, Edina; Jeremić, Svetlana; Amić, Ana; Pirković, Marijana; Milenković, Dejan; Djorović, Jelena; Marković, Zoran

(2018)

TY  - CONF
AU  - Avdović, Edina
AU  - Jeremić, Svetlana
AU  - Amić, Ana
AU  - Pirković, Marijana
AU  - Milenković, Dejan
AU  - Djorović, Jelena
AU  - Marković, Zoran
PY  - 2018
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5655
AB  - In this paper was investigated the antioxidative activity of alizarin-2-glycoside. All results were obtained using the DFT method. For calculations, the M06-2X method was used in combination with the 6-311++G(d,p) base set. Water was used as a solvent. The values of enthalpy were used as thermodynamic parameters on the basis of which the antioxidative capacity of alizarin-2-glycoside was evaluated. The Molecular Docking method was used for assessing the ability of alizarin-2-glycoside to inhibit the negative effect of P-glycoprotein.
AB  - U ovom radu je ispitana antioksidativna aktivnost alizarin-2-glikozida. Svi rezultati dobijeni su primenom DFT metode. Za izračunavanja je korišćena M06-2X metoda u kombinaciji sa 6-311++G(d,p) bazisnim skupom. Kao rastvarač korišćena je voda. Vrednosti entalpija korišćene su kao termodinamički parametri na osnovu kojih je procenjen antioksidativni kapacitet alizarin-2-glikozida. Molecular Docking metodom procenjena je sposobnost alizarin-2-glikozida da inhibira negativan uticaj P-glikoproteina.
C3  - 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.
T1  - Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside
T1  - Antioksidativna i inhibitorska aktivnost Alizarin-2-glikozida
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5655
ER  - 
@conference{
author = "Avdović, Edina and Jeremić, Svetlana and Amić, Ana and Pirković, Marijana and Milenković, Dejan and Djorović, Jelena and Marković, Zoran",
year = "2018",
abstract = "In this paper was investigated the antioxidative activity of alizarin-2-glycoside. All results were obtained using the DFT method. For calculations, the M06-2X method was used in combination with the 6-311++G(d,p) base set. Water was used as a solvent. The values of enthalpy were used as thermodynamic parameters on the basis of which the antioxidative capacity of alizarin-2-glycoside was evaluated. The Molecular Docking method was used for assessing the ability of alizarin-2-glycoside to inhibit the negative effect of P-glycoprotein., U ovom radu je ispitana antioksidativna aktivnost alizarin-2-glikozida. Svi rezultati dobijeni su primenom DFT metode. Za izračunavanja je korišćena M06-2X metoda u kombinaciji sa 6-311++G(d,p) bazisnim skupom. Kao rastvarač korišćena je voda. Vrednosti entalpija korišćene su kao termodinamički parametri na osnovu kojih je procenjen antioksidativni kapacitet alizarin-2-glikozida. Molecular Docking metodom procenjena je sposobnost alizarin-2-glikozida da inhibira negativan uticaj P-glikoproteina.",
journal = "23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.",
title = "Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside, Antioksidativna i inhibitorska aktivnost Alizarin-2-glikozida",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5655"
}
Avdović, E., Jeremić, S., Amić, A., Pirković, M., Milenković, D., Djorović, J.,& Marković, Z.. (2018). Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside. in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018..
https://hdl.handle.net/21.15107/rcub_agrospace_5655
Avdović E, Jeremić S, Amić A, Pirković M, Milenković D, Djorović J, Marković Z. Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside. in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018.. 2018;.
https://hdl.handle.net/21.15107/rcub_agrospace_5655 .
Avdović, Edina, Jeremić, Svetlana, Amić, Ana, Pirković, Marijana, Milenković, Dejan, Djorović, Jelena, Marković, Zoran, "Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside" in 23. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 09.-10. 03. 2018. (2018),
https://hdl.handle.net/21.15107/rcub_agrospace_5655 .

In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands

Pantelić, Nebojša; Zmejkovski, Bojana B.; Kolundzija, Branka; Dordić-Crnogorac, Marija; Vujić, Jelena M.; Dojčinović, Biljana; Trifunović, Srecko R.; Stanojković, Tatjana P.; Sabo, Tibor J.; Kaludjerović, Goran N.

(Elsevier Science Inc, New York, 2017)

TY  - JOUR
AU  - Pantelić, Nebojša
AU  - Zmejkovski, Bojana B.
AU  - Kolundzija, Branka
AU  - Dordić-Crnogorac, Marija
AU  - Vujić, Jelena M.
AU  - Dojčinović, Biljana
AU  - Trifunović, Srecko R.
AU  - Stanojković, Tatjana P.
AU  - Sabo, Tibor J.
AU  - Kaludjerović, Goran N.
PY  - 2017
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/4340
AB  - Four novel gold(III) complexes of general formulae [AuCl2{(S,S)-R(2)eddl}]PF6 (R(2)eddl = O,O'-dialkyl-(S,S)-ethylenediamine-N,N'-di-2-(4-methyl)pentanoate, R= n-Pr, n-Bu, n-Pe, i-Bu; 1-4, respectively), were synthesized and characterized by elemental analysis, UV/Vis, IR, and NMR spectroscopy, as well as high resolution mass spectrometry. Density functional theory calculations pointed out that (R,R)-N,N'-configuration diastereoisomers were energetically the most favorable. Duo to high cytotoxic activity complex 3 was chosen for stability study in DMSO, no decomposition occurs within 24 h, and for the reaction with ascorbic acid in which was reduced immediately. Additionally, 3 interacts with bovine serum albumin (BSA) as proven by UV/Vis spectroscopy. In vitro antitumor activity was determined against human cervix adenocarcinoma (HeLa), human myelogenous leukemia (K562), and human melanoma (Fem-x) cancer cell lines, as well as against non-cancerous human embryonic lung fibroblast cells MRC-5. The highest activity was observed against K562 cells (IC50: 5.04-6.51 mu M). Selectivity indices showed that these complexes are less toxic than cisplatin. 3 had a similar viability kinetics on HeLa cells as cisplatin. Drug accumulation studies in HeLa cells showed that the total gold uptake increased much faster than that of cisplatin pointing out that 3 more efficiently enters the cells than cisplatin. Furthermore, morphological and cell cycle analysis reveal that gold(III) complexes induced apoptosis in time- and dose-dependent manner.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands
EP  - 66
SP  - 55
VL  - 172
DO  - 10.1016/j.jinorgbio.2017.04.001
ER  - 
@article{
author = "Pantelić, Nebojša and Zmejkovski, Bojana B. and Kolundzija, Branka and Dordić-Crnogorac, Marija and Vujić, Jelena M. and Dojčinović, Biljana and Trifunović, Srecko R. and Stanojković, Tatjana P. and Sabo, Tibor J. and Kaludjerović, Goran N.",
year = "2017",
abstract = "Four novel gold(III) complexes of general formulae [AuCl2{(S,S)-R(2)eddl}]PF6 (R(2)eddl = O,O'-dialkyl-(S,S)-ethylenediamine-N,N'-di-2-(4-methyl)pentanoate, R= n-Pr, n-Bu, n-Pe, i-Bu; 1-4, respectively), were synthesized and characterized by elemental analysis, UV/Vis, IR, and NMR spectroscopy, as well as high resolution mass spectrometry. Density functional theory calculations pointed out that (R,R)-N,N'-configuration diastereoisomers were energetically the most favorable. Duo to high cytotoxic activity complex 3 was chosen for stability study in DMSO, no decomposition occurs within 24 h, and for the reaction with ascorbic acid in which was reduced immediately. Additionally, 3 interacts with bovine serum albumin (BSA) as proven by UV/Vis spectroscopy. In vitro antitumor activity was determined against human cervix adenocarcinoma (HeLa), human myelogenous leukemia (K562), and human melanoma (Fem-x) cancer cell lines, as well as against non-cancerous human embryonic lung fibroblast cells MRC-5. The highest activity was observed against K562 cells (IC50: 5.04-6.51 mu M). Selectivity indices showed that these complexes are less toxic than cisplatin. 3 had a similar viability kinetics on HeLa cells as cisplatin. Drug accumulation studies in HeLa cells showed that the total gold uptake increased much faster than that of cisplatin pointing out that 3 more efficiently enters the cells than cisplatin. Furthermore, morphological and cell cycle analysis reveal that gold(III) complexes induced apoptosis in time- and dose-dependent manner.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands",
pages = "66-55",
volume = "172",
doi = "10.1016/j.jinorgbio.2017.04.001"
}
Pantelić, N., Zmejkovski, B. B., Kolundzija, B., Dordić-Crnogorac, M., Vujić, J. M., Dojčinović, B., Trifunović, S. R., Stanojković, T. P., Sabo, T. J.,& Kaludjerović, G. N.. (2017). In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 172, 55-66.
https://doi.org/10.1016/j.jinorgbio.2017.04.001
Pantelić N, Zmejkovski BB, Kolundzija B, Dordić-Crnogorac M, Vujić JM, Dojčinović B, Trifunović SR, Stanojković TP, Sabo TJ, Kaludjerović GN. In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands. in Journal of Inorganic Biochemistry. 2017;172:55-66.
doi:10.1016/j.jinorgbio.2017.04.001 .
Pantelić, Nebojša, Zmejkovski, Bojana B., Kolundzija, Branka, Dordić-Crnogorac, Marija, Vujić, Jelena M., Dojčinović, Biljana, Trifunović, Srecko R., Stanojković, Tatjana P., Sabo, Tibor J., Kaludjerović, Goran N., "In vitro antitumor activity, metal uptake and reactivity with ascorbic acid and BSA of some gold(III) complexes with N,N '-ethylenediamine bidentate ester ligands" in Journal of Inorganic Biochemistry, 172 (2017):55-66,
https://doi.org/10.1016/j.jinorgbio.2017.04.001 . .
1
12
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14

Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid

Pantelić, Nebojša; Zmejkovski, Bojana B.; Marković, Dragana D.; Vujić, Jelena M.; Stanojković, Tatjana P.; Sabo, Tibor J.; Kaludjerović, Goran N.

(MDPI, BASEL, 2016)

TY  - JOUR
AU  - Pantelić, Nebojša
AU  - Zmejkovski, Bojana B.
AU  - Marković, Dragana D.
AU  - Vujić, Jelena M.
AU  - Stanojković, Tatjana P.
AU  - Sabo, Tibor J.
AU  - Kaludjerović, Goran N.
PY  - 2016
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/4095
AB  - A novel gold(III) complex, [AuCl2{(S,S)-Et(2)eddl}]PF6, ((S,S)-Et(2)eddl = O,O-diethyl ester of ethylenediamine-N,N-di-2-(4-methyl)pentanoic acid) was synthesized and characterized by IR, 1D (H-1 and C-13), and 2D (H,H-COSY and H,H-NOESY) NMR spectroscopy, mass spectrometry, and elemental analysis. Density functional theory calculations confirmed that (R,R)-N,N diastereoisomer was energetically the most stable isomer. In vitro antitumor action of ligand precursor [(S,S)-H(2)Et(2)eddl]Cl-2 and corresponding gold(III) complex was determined against tumor cell lines: human adenocarcinoma (HeLa), human colon carcinoma (LS174), human breast cancer (MCF7), non-small cell lung carcinoma cell line (A549), and non-cancerous cell line human embryonic lung fibroblast (MRC-5) using microculture tetrazolium test (MTT) assay. The results indicate that both ligand precursor and gold(III) complex have showed very good to moderate cytotoxic activity against all tested malignant cell lines. The highest activity was expressed by [AuCl2{(S,S)-Et(2)eddl}]PF6 against the LS174 cells, with IC50 value of 7.4 +/- 1.2 mu M.
PB  - MDPI, BASEL
T2  - Metals
T1  - Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid
IS  - 9
VL  - 6
DO  - 10.3390/met6090226
ER  - 
@article{
author = "Pantelić, Nebojša and Zmejkovski, Bojana B. and Marković, Dragana D. and Vujić, Jelena M. and Stanojković, Tatjana P. and Sabo, Tibor J. and Kaludjerović, Goran N.",
year = "2016",
abstract = "A novel gold(III) complex, [AuCl2{(S,S)-Et(2)eddl}]PF6, ((S,S)-Et(2)eddl = O,O-diethyl ester of ethylenediamine-N,N-di-2-(4-methyl)pentanoic acid) was synthesized and characterized by IR, 1D (H-1 and C-13), and 2D (H,H-COSY and H,H-NOESY) NMR spectroscopy, mass spectrometry, and elemental analysis. Density functional theory calculations confirmed that (R,R)-N,N diastereoisomer was energetically the most stable isomer. In vitro antitumor action of ligand precursor [(S,S)-H(2)Et(2)eddl]Cl-2 and corresponding gold(III) complex was determined against tumor cell lines: human adenocarcinoma (HeLa), human colon carcinoma (LS174), human breast cancer (MCF7), non-small cell lung carcinoma cell line (A549), and non-cancerous cell line human embryonic lung fibroblast (MRC-5) using microculture tetrazolium test (MTT) assay. The results indicate that both ligand precursor and gold(III) complex have showed very good to moderate cytotoxic activity against all tested malignant cell lines. The highest activity was expressed by [AuCl2{(S,S)-Et(2)eddl}]PF6 against the LS174 cells, with IC50 value of 7.4 +/- 1.2 mu M.",
publisher = "MDPI, BASEL",
journal = "Metals",
title = "Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid",
number = "9",
volume = "6",
doi = "10.3390/met6090226"
}
Pantelić, N., Zmejkovski, B. B., Marković, D. D., Vujić, J. M., Stanojković, T. P., Sabo, T. J.,& Kaludjerović, G. N.. (2016). Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid. in Metals
MDPI, BASEL., 6(9).
https://doi.org/10.3390/met6090226
Pantelić N, Zmejkovski BB, Marković DD, Vujić JM, Stanojković TP, Sabo TJ, Kaludjerović GN. Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid. in Metals. 2016;6(9).
doi:10.3390/met6090226 .
Pantelić, Nebojša, Zmejkovski, Bojana B., Marković, Dragana D., Vujić, Jelena M., Stanojković, Tatjana P., Sabo, Tibor J., Kaludjerović, Goran N., "Synthesis, Characterization, and Cytotoxicity of a Novel Gold(III) Complex with O,O-Diethyl Ester of Ethylenediamine-N,N-Di-2-(4-Methyl)Pentanoic Acid" in Metals, 6, no. 9 (2016),
https://doi.org/10.3390/met6090226 . .
10
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9

Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases

Petrović, Zorica; Simijonović, Dusica; Marković, Zoran; Petrović, Vladimir; Djorović, Jelena

(2016)

TY  - CONF
AU  - Petrović, Zorica
AU  - Simijonović, Dusica
AU  - Marković, Zoran
AU  - Petrović, Vladimir
AU  - Djorović, Jelena
PY  - 2016
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5626
AB  - The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra.
C3  - 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.
T1  - Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5626
ER  - 
@conference{
author = "Petrović, Zorica and Simijonović, Dusica and Marković, Zoran and Petrović, Vladimir and Djorović, Jelena",
year = "2016",
abstract = "The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra.",
journal = "21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.",
title = "Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5626"
}
Petrović, Z., Simijonović, D., Marković, Z., Petrović, V.,& Djorović, J.. (2016). Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases. in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016..
https://hdl.handle.net/21.15107/rcub_agrospace_5626
Petrović Z, Simijonović D, Marković Z, Petrović V, Djorović J. Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases. in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016.. 2016;.
https://hdl.handle.net/21.15107/rcub_agrospace_5626 .
Petrović, Zorica, Simijonović, Dusica, Marković, Zoran, Petrović, Vladimir, Djorović, Jelena, "Experimental and Theoretical Study Of UV-Vis Spectra of Schiff Bases" in 21. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 11.- 12. 03. 2016. (2016),
https://hdl.handle.net/21.15107/rcub_agrospace_5626 .

Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study

Marković, Zoran; Petrović, Zorica; Simijonović, Dusica; Petrović, Vladimir; Djorović, Jelena

(2015)

TY  - CONF
AU  - Marković, Zoran
AU  - Petrović, Zorica
AU  - Simijonović, Dusica
AU  - Petrović, Vladimir
AU  - Djorović, Jelena
PY  - 2015
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5582
AB  - Ten hydroxyl-substituted Schiff bases with the different number and position of hydroxyl group on the two aromatic rings (A and B rings) was synthesized and have been under experimental and theoretical investigation of antioxidant activity. DPPH method was used for experimental examination of antioxidant activity, and DFT method for theoretical investigation in polar and non polar solvents.
AB  - Sintetisano je deset različitih hidroksi-supstituisanih Šifovih baza, koje imaju različit broj i položaj hidroksilnih grupa koje se nalaze na dva aromatična prstena (prsten A i B). Ispitana je njihova antioksidativna aktivnost, eksperimentalnim i teorijskim metodama. Za eksperimentalna ispitivanja antioksidativne aktivnosti korišćena je DPPH metoda, dok su teorijska ispitivanja u polarnim i nepolarnim rastvaračima urađena DFT metodom.
C3  - 20. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 13.- 14. 03. 2015.
T1  - Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study
T1  - Antioksidativna aktivnost nekih šifovih: eksperimentalna i teorijaska ispitivanja
UR  - https://hdl.handle.net/21.15107/rcub_agrospace_5582
ER  - 
@conference{
author = "Marković, Zoran and Petrović, Zorica and Simijonović, Dusica and Petrović, Vladimir and Djorović, Jelena",
year = "2015",
abstract = "Ten hydroxyl-substituted Schiff bases with the different number and position of hydroxyl group on the two aromatic rings (A and B rings) was synthesized and have been under experimental and theoretical investigation of antioxidant activity. DPPH method was used for experimental examination of antioxidant activity, and DFT method for theoretical investigation in polar and non polar solvents., Sintetisano je deset različitih hidroksi-supstituisanih Šifovih baza, koje imaju različit broj i položaj hidroksilnih grupa koje se nalaze na dva aromatična prstena (prsten A i B). Ispitana je njihova antioksidativna aktivnost, eksperimentalnim i teorijskim metodama. Za eksperimentalna ispitivanja antioksidativne aktivnosti korišćena je DPPH metoda, dok su teorijska ispitivanja u polarnim i nepolarnim rastvaračima urađena DFT metodom.",
journal = "20. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 13.- 14. 03. 2015.",
title = "Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study, Antioksidativna aktivnost nekih šifovih: eksperimentalna i teorijaska ispitivanja",
url = "https://hdl.handle.net/21.15107/rcub_agrospace_5582"
}
Marković, Z., Petrović, Z., Simijonović, D., Petrović, V.,& Djorović, J.. (2015). Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study. in 20. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 13.- 14. 03. 2015..
https://hdl.handle.net/21.15107/rcub_agrospace_5582
Marković Z, Petrović Z, Simijonović D, Petrović V, Djorović J. Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study. in 20. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 13.- 14. 03. 2015.. 2015;.
https://hdl.handle.net/21.15107/rcub_agrospace_5582 .
Marković, Zoran, Petrović, Zorica, Simijonović, Dusica, Petrović, Vladimir, Djorović, Jelena, "Antioxidant Activity of Some Schiff Bases: Experimental and Theoretical Study" in 20. Savetovanje o biotehnologiji sa međunarodnim učešćem, Čačak, 13.- 14. 03. 2015. (2015),
https://hdl.handle.net/21.15107/rcub_agrospace_5582 .