TY  - JOUR
AU  - Špirtović-Halilović, Selma
AU  - Veljović, Elma
AU  - Salihović, Mirsada
AU  - Osmanović, Amar
AU  - Šapčanin, Aida
AU  - Softić, Dženita
AU  - Roca, Sunčica
AU  - Trifunović, Snežana S.
AU  - Škrijelj, Nihada
AU  - Škrbo, Selma
AU  - Selmanagić, Aida
AU  - Završnik, Davorka
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4144
AB  - Four 4-hydroxycoumarin derivatives were synthesized and the structure was confirmed by NMR spectroscopy and Mass spectrometry. Tested compounds have shown significant antimicrobial activity against Bacillus subtilis subsp. spizizenii, Bacillus cereus, Staphylococcus aureus, and Staphylococcus epidermidis, and the effect of more halogens on the benzene nucleus, as well as the combination of halogen and alkyl groups, on the antimicrobial activity, was investigated.
According to the docking study, these compounds can operate simultaneously on two enzymes, amylase and gyrase (1BAG and 1KZN), which are known to play an important role in bacterial life. Obtained docking study parameters for tested compounds showed an association with the in vitro results of the antimicrobial activity of these compounds. In silico tests of molecular properties of the tested compounds showed that the compounds met Lipinski's rule of five. In this paper, the ADME parameters of tested compounds were also calculated: Caco2 (in vitro Caco2 cell permeability), HIA (human intestinal absorption), MDCK (in vitro Mandin Darby Canine Kidney (MDCK) cell permeability), TPSA (topological polar surface area), etc.
PB  - Zagreb : Croatian Chemical Society
T2  - Croatica Chemica Acta
T1  - Synthesis, Microbiological Activity and In Silico Investigation for Some Synthesized Coumarin Derivatives
VL  - 93
IS  - 1
SP  - P1
EP  - P9
DO  - 10.5562/cca3637
ER  - 

@article{
author = "Špirtović-Halilović, Selma and Veljović, Elma and Salihović, Mirsada and Osmanović, Amar and Šapčanin, Aida and Softić, Dženita and Roca, Sunčica and Trifunović, Snežana S. and Škrijelj, Nihada and Škrbo, Selma and Selmanagić, Aida and Završnik, Davorka",
year = "2020",
abstract = "Four 4-hydroxycoumarin derivatives were synthesized and the structure was confirmed by NMR spectroscopy and Mass spectrometry. Tested compounds have shown significant antimicrobial activity against Bacillus subtilis subsp. spizizenii, Bacillus cereus, Staphylococcus aureus, and Staphylococcus epidermidis, and the effect of more halogens on the benzene nucleus, as well as the combination of halogen and alkyl groups, on the antimicrobial activity, was investigated.
According to the docking study, these compounds can operate simultaneously on two enzymes, amylase and gyrase (1BAG and 1KZN), which are known to play an important role in bacterial life. Obtained docking study parameters for tested compounds showed an association with the in vitro results of the antimicrobial activity of these compounds. In silico tests of molecular properties of the tested compounds showed that the compounds met Lipinski's rule of five. In this paper, the ADME parameters of tested compounds were also calculated: Caco2 (in vitro Caco2 cell permeability), HIA (human intestinal absorption), MDCK (in vitro Mandin Darby Canine Kidney (MDCK) cell permeability), TPSA (topological polar surface area), etc.",
publisher = "Zagreb : Croatian Chemical Society",
journal = "Croatica Chemica Acta",
title = "Synthesis, Microbiological Activity and In Silico Investigation for Some Synthesized Coumarin Derivatives",
volume = "93",
number = "1",
pages = "P1-P9",
doi = "10.5562/cca3637"
}

Špirtović-Halilović, S., Veljović, E., Salihović, M., Osmanović, A., Šapčanin, A., Softić, D., Roca, S., Trifunović, S. S., Škrijelj, N., Škrbo, S., Selmanagić, A.,& Završnik, D.. (2020). Synthesis, Microbiological Activity and In Silico Investigation for Some Synthesized Coumarin Derivatives. in Croatica Chemica Acta
Zagreb : Croatian Chemical Society., 93(1), P1-P9.
https://doi.org/10.5562/cca3637

Špirtović-Halilović S, Veljović E, Salihović M, Osmanović A, Šapčanin A, Softić D, Roca S, Trifunović SS, Škrijelj N, Škrbo S, Selmanagić A, Završnik D. Synthesis, Microbiological Activity and In Silico Investigation for Some Synthesized Coumarin Derivatives. in Croatica Chemica Acta. 2020;93(1):P1-P9.
doi:10.5562/cca3637 .

Špirtović-Halilović, Selma, Veljović, Elma, Salihović, Mirsada, Osmanović, Amar, Šapčanin, Aida, Softić, Dženita, Roca, Sunčica, Trifunović, Snežana S., Škrijelj, Nihada, Škrbo, Selma, Selmanagić, Aida, Završnik, Davorka, "Synthesis, Microbiological Activity and In Silico Investigation for Some Synthesized Coumarin Derivatives" in Croatica Chemica Acta, 93, no. 1 (2020):P1-P9,
https://doi.org/10.5562/cca3637 . .

TY  - JOUR
AU  - Glamočlija, Una
AU  - Padhye, Subhash
AU  - Špirtović-Halilović, Selma
AU  - Osmanović, Amar
AU  - Veljović, Elma
AU  - Roca, Sunčica
AU  - Novaković, Irena T.
AU  - Mandić, Boris
AU  - Turel, Iztok
AU  - Kljun, Jakob
AU  - Trifunović, Snežana S.
AU  - Kahrović, Emira
AU  - Pavelić-Kraljević, Sandra
AU  - Harej, Anja
AU  - Klobučar, Marko
AU  - Završnik, Davorka
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2807
AB  - Thymoquinone (TQ), a natural compound with antimicrobial and antitumor activity, was used as the starting molecule for the preparation of 3-aminothymoquinone (ATQ) from which ten novel benzoxazole derivatives were prepared and characterized by elemental analysis, IR spectroscopy, mass spectrometry and NMR (1H,13C) spectroscopy in solution. The crystal structure of 4-methyl-2-phenyl-7-isopropyl-1,3-benzoxazole-5-ol (1a) has been determined by X-ray diffraction. All compounds were tested for their antibacterial, antifungal and antitumor activities. TQ and ATQ showed better antibacterial activity against tested Gram-positive and Gram-negative bacterial strains than benzoxazoles. ATQ had the most potent antifungal effect against Candida albicans, Saccharomyces cerevisiae and Aspergillus brasiliensis. Three benzoxazole derivatives and ATQ showed the highest antitumor activities. The most potent was 2-(4-fluorophenyl)-4-methyl-7-isopropyl-1,3-benzoxazole-5-ol (1f). Western blot analyses have shown that this compound inhibited phosphorylation of protein kinase B (Akt) and Insulin-like Growth Factor-1 Receptor (IGF1R β) in HeLa and HepG2 cells. The least toxic compound against normal fibroblast cells, which maintains similar antitumor activities as TQ, was 2-(4-chlorophenyl)-4-methyl-7-isopropyl-1,3-benzoxazole-5-ol (1e). Docking studies indicated that 1e and 1f have significant effects against selected receptors playing important roles in tumour survival.
PB  - MDPI
T2  - Molecules
T1  - Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinone
VL  - 23
IS  - 12
DO  - 10.3390/molecules23123297
ER  - 

@article{
author = "Glamočlija, Una and Padhye, Subhash and Špirtović-Halilović, Selma and Osmanović, Amar and Veljović, Elma and Roca, Sunčica and Novaković, Irena T. and Mandić, Boris and Turel, Iztok and Kljun, Jakob and Trifunović, Snežana S. and Kahrović, Emira and Pavelić-Kraljević, Sandra and Harej, Anja and Klobučar, Marko and Završnik, Davorka",
year = "2018",
abstract = "Thymoquinone (TQ), a natural compound with antimicrobial and antitumor activity, was used as the starting molecule for the preparation of 3-aminothymoquinone (ATQ) from which ten novel benzoxazole derivatives were prepared and characterized by elemental analysis, IR spectroscopy, mass spectrometry and NMR (1H,13C) spectroscopy in solution. The crystal structure of 4-methyl-2-phenyl-7-isopropyl-1,3-benzoxazole-5-ol (1a) has been determined by X-ray diffraction. All compounds were tested for their antibacterial, antifungal and antitumor activities. TQ and ATQ showed better antibacterial activity against tested Gram-positive and Gram-negative bacterial strains than benzoxazoles. ATQ had the most potent antifungal effect against Candida albicans, Saccharomyces cerevisiae and Aspergillus brasiliensis. Three benzoxazole derivatives and ATQ showed the highest antitumor activities. The most potent was 2-(4-fluorophenyl)-4-methyl-7-isopropyl-1,3-benzoxazole-5-ol (1f). Western blot analyses have shown that this compound inhibited phosphorylation of protein kinase B (Akt) and Insulin-like Growth Factor-1 Receptor (IGF1R β) in HeLa and HepG2 cells. The least toxic compound against normal fibroblast cells, which maintains similar antitumor activities as TQ, was 2-(4-chlorophenyl)-4-methyl-7-isopropyl-1,3-benzoxazole-5-ol (1e). Docking studies indicated that 1e and 1f have significant effects against selected receptors playing important roles in tumour survival.",
publisher = "MDPI",
journal = "Molecules",
title = "Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinone",
volume = "23",
number = "12",
doi = "10.3390/molecules23123297"
}

Glamočlija, U., Padhye, S., Špirtović-Halilović, S., Osmanović, A., Veljović, E., Roca, S., Novaković, I. T., Mandić, B., Turel, I., Kljun, J., Trifunović, S. S., Kahrović, E., Pavelić-Kraljević, S., Harej, A., Klobučar, M.,& Završnik, D.. (2018). Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinone. in Molecules
MDPI., 23(12).
https://doi.org/10.3390/molecules23123297

Glamočlija U, Padhye S, Špirtović-Halilović S, Osmanović A, Veljović E, Roca S, Novaković IT, Mandić B, Turel I, Kljun J, Trifunović SS, Kahrović E, Pavelić-Kraljević S, Harej A, Klobučar M, Završnik D. Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinone. in Molecules. 2018;23(12).
doi:10.3390/molecules23123297 .

Glamočlija, Una, Padhye, Subhash, Špirtović-Halilović, Selma, Osmanović, Amar, Veljović, Elma, Roca, Sunčica, Novaković, Irena T., Mandić, Boris, Turel, Iztok, Kljun, Jakob, Trifunović, Snežana S., Kahrović, Emira, Pavelić-Kraljević, Sandra, Harej, Anja, Klobučar, Marko, Završnik, Davorka, "Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinone" in Molecules, 23, no. 12 (2018),
https://doi.org/10.3390/molecules23123297 . .

TY  - DATA
AU  - Glamočlija, Una
AU  - Padhye, Subhash
AU  - Špirtović-Halilović, Selma
AU  - Osmanović, Amar
AU  - Veljović, Elma
AU  - Roca, Sunčica
AU  - Novaković, Irena T.
AU  - Mandić, Boris
AU  - Turel, Iztok
AU  - Kljun, Jakob
AU  - Trifunović, Snežana S.
AU  - Kahrović, Emira
AU  - Pavelić-Kraljević, Sandra
AU  - Harej, Anja
AU  - Klobučar, Marko
AU  - Završnik, Davorka
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3004
PB  - MDPI
T2  - Molecules
T1  - Supplementary material for the article: Glamočlija, U.; Padhye, S.; Špirtović-Halilović, S.; Osmanović, A.; Veljović, E.; Roca, S.;  Novaković, I.; Mandić, B.; Turel, I.; Kljun, J.; et al. Synthesis, Biological Evaluation and  Docking Studies of Benzoxazoles Derived from Thymoquinone. Molecules 2018, 23 (12).  https://doi.org/10.3390/molecules23123297
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3004
ER  - 

@misc{
author = "Glamočlija, Una and Padhye, Subhash and Špirtović-Halilović, Selma and Osmanović, Amar and Veljović, Elma and Roca, Sunčica and Novaković, Irena T. and Mandić, Boris and Turel, Iztok and Kljun, Jakob and Trifunović, Snežana S. and Kahrović, Emira and Pavelić-Kraljević, Sandra and Harej, Anja and Klobučar, Marko and Završnik, Davorka",
year = "2018",
publisher = "MDPI",
journal = "Molecules",
title = "Supplementary material for the article: Glamočlija, U.; Padhye, S.; Špirtović-Halilović, S.; Osmanović, A.; Veljović, E.; Roca, S.;  Novaković, I.; Mandić, B.; Turel, I.; Kljun, J.; et al. Synthesis, Biological Evaluation and  Docking Studies of Benzoxazoles Derived from Thymoquinone. Molecules 2018, 23 (12).  https://doi.org/10.3390/molecules23123297",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3004"
}

Glamočlija, U., Padhye, S., Špirtović-Halilović, S., Osmanović, A., Veljović, E., Roca, S., Novaković, I. T., Mandić, B., Turel, I., Kljun, J., Trifunović, S. S., Kahrović, E., Pavelić-Kraljević, S., Harej, A., Klobučar, M.,& Završnik, D.. (2018). Supplementary material for the article: Glamočlija, U.; Padhye, S.; Špirtović-Halilović, S.; Osmanović, A.; Veljović, E.; Roca, S.;  Novaković, I.; Mandić, B.; Turel, I.; Kljun, J.; et al. Synthesis, Biological Evaluation and  Docking Studies of Benzoxazoles Derived from Thymoquinone. Molecules 2018, 23 (12).  https://doi.org/10.3390/molecules23123297. in Molecules
MDPI..
https://hdl.handle.net/21.15107/rcub_cherry_3004

Glamočlija U, Padhye S, Špirtović-Halilović S, Osmanović A, Veljović E, Roca S, Novaković IT, Mandić B, Turel I, Kljun J, Trifunović SS, Kahrović E, Pavelić-Kraljević S, Harej A, Klobučar M, Završnik D. Supplementary material for the article: Glamočlija, U.; Padhye, S.; Špirtović-Halilović, S.; Osmanović, A.; Veljović, E.; Roca, S.;  Novaković, I.; Mandić, B.; Turel, I.; Kljun, J.; et al. Synthesis, Biological Evaluation and  Docking Studies of Benzoxazoles Derived from Thymoquinone. Molecules 2018, 23 (12).  https://doi.org/10.3390/molecules23123297. in Molecules. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3004 .

Glamočlija, Una, Padhye, Subhash, Špirtović-Halilović, Selma, Osmanović, Amar, Veljović, Elma, Roca, Sunčica, Novaković, Irena T., Mandić, Boris, Turel, Iztok, Kljun, Jakob, Trifunović, Snežana S., Kahrović, Emira, Pavelić-Kraljević, Sandra, Harej, Anja, Klobučar, Marko, Završnik, Davorka, "Supplementary material for the article: Glamočlija, U.; Padhye, S.; Špirtović-Halilović, S.; Osmanović, A.; Veljović, E.; Roca, S.;  Novaković, I.; Mandić, B.; Turel, I.; Kljun, J.; et al. Synthesis, Biological Evaluation and  Docking Studies of Benzoxazoles Derived from Thymoquinone. Molecules 2018, 23 (12).  https://doi.org/10.3390/molecules23123297" in Molecules (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3004 .

TY  - JOUR
AU  - Zukic, Selma
AU  - Veljović, Elma
AU  - Špirtović-Halilović, Selma
AU  - Muratovic, Samija
AU  - Osmanović, Amar
AU  - Trifunović, Snežana S.
AU  - Novaković, Irena T.
AU  - Završnik, Davorka
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2231
AB  - Ten biologically active 2,2,5,5-tetramethy1-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione derivatives were synthesized and their structures were confirmed by IR, H-1 and C-13 NMR spectroscopy and mass spectrometry. Synthesized compounds were scanned for their antioxidant, antimicrobial and antiproliferative activity. Antibacterial activity was tested by the diffusion and dilution method against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, while a ntifunga I activity was tested against Candida albicans and Saccharomyces cerevisiae. Antiproliferative activity was tested against HeLa (cervical carcinoma), SW620 (colorectal adenocarcinoma, metastatic), hepatocellular carcinoma (HEpG2), lung carcinoma cells (A549) and mouse embryo fibroblast cell line (3T3). The best antioxidant activity showed compound 2 with two hydroxy groups substituted on phenyl ring in positions 2' and 3'. The best antimicrobial activity of all synthesized compounds showed compound 8, while the best antiproliferative activity showed compound 6. Results signify the importance of xanthene-1,8-dione derivatives as potential antioxidant and antiproliferative agents.
PB  - Croatian Chemical Soc, Zagreb
T2  - Croatica Chemica Acta
T1  - Antioxidant, Antimicrobial and Antiproliferative Activities of Synthesized 2,2,5,5-Tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione Derivatives
VL  - 91
IS  - 1
SP  - 1
EP  - 9
DO  - 10.5562/cca3225
ER  - 

@article{
author = "Zukic, Selma and Veljović, Elma and Špirtović-Halilović, Selma and Muratovic, Samija and Osmanović, Amar and Trifunović, Snežana S. and Novaković, Irena T. and Završnik, Davorka",
year = "2018",
abstract = "Ten biologically active 2,2,5,5-tetramethy1-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione derivatives were synthesized and their structures were confirmed by IR, H-1 and C-13 NMR spectroscopy and mass spectrometry. Synthesized compounds were scanned for their antioxidant, antimicrobial and antiproliferative activity. Antibacterial activity was tested by the diffusion and dilution method against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, while a ntifunga I activity was tested against Candida albicans and Saccharomyces cerevisiae. Antiproliferative activity was tested against HeLa (cervical carcinoma), SW620 (colorectal adenocarcinoma, metastatic), hepatocellular carcinoma (HEpG2), lung carcinoma cells (A549) and mouse embryo fibroblast cell line (3T3). The best antioxidant activity showed compound 2 with two hydroxy groups substituted on phenyl ring in positions 2' and 3'. The best antimicrobial activity of all synthesized compounds showed compound 8, while the best antiproliferative activity showed compound 6. Results signify the importance of xanthene-1,8-dione derivatives as potential antioxidant and antiproliferative agents.",
publisher = "Croatian Chemical Soc, Zagreb",
journal = "Croatica Chemica Acta",
title = "Antioxidant, Antimicrobial and Antiproliferative Activities of Synthesized 2,2,5,5-Tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione Derivatives",
volume = "91",
number = "1",
pages = "1-9",
doi = "10.5562/cca3225"
}

Zukic, S., Veljović, E., Špirtović-Halilović, S., Muratovic, S., Osmanović, A., Trifunović, S. S., Novaković, I. T.,& Završnik, D.. (2018). Antioxidant, Antimicrobial and Antiproliferative Activities of Synthesized 2,2,5,5-Tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione Derivatives. in Croatica Chemica Acta
Croatian Chemical Soc, Zagreb., 91(1), 1-9.
https://doi.org/10.5562/cca3225

Zukic S, Veljović E, Špirtović-Halilović S, Muratovic S, Osmanović A, Trifunović SS, Novaković IT, Završnik D. Antioxidant, Antimicrobial and Antiproliferative Activities of Synthesized 2,2,5,5-Tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione Derivatives. in Croatica Chemica Acta. 2018;91(1):1-9.
doi:10.5562/cca3225 .

Zukic, Selma, Veljović, Elma, Špirtović-Halilović, Selma, Muratovic, Samija, Osmanović, Amar, Trifunović, Snežana S., Novaković, Irena T., Završnik, Davorka, "Antioxidant, Antimicrobial and Antiproliferative Activities of Synthesized 2,2,5,5-Tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione Derivatives" in Croatica Chemica Acta, 91, no. 1 (2018):1-9,
https://doi.org/10.5562/cca3225 . .

TY  - JOUR
AU  - Salihovic, Mirsada
AU  - Osmanović, Amar
AU  - Špirtović-Halilović, Selma
AU  - Roca, Sunčica
AU  - Meščić, Andrijana
AU  - Vujisić, Ljubodrag V.
AU  - Trifunović, Snežana S.
AU  - Završnik, Davorka
AU  - Sofić, Emin
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3448
AB  - Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N-3 acyclic and O-4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. Introduction of the 2,3-dihydroxypropyl (DHP) and penciclovir (PCV)-like side chains to 2-methoxypyrimidin-4-one (2) afforded a mixture of N- and O-acyclic pyrimidine nucleosides in the ratio of 54: 29 (3:4) and 57:21 (5:6) with N-3 isomer being dominant. Distinction between N- and O-alkylated pyrimidine moiety was deduced from extensive experimental FT-IR, HPLC-MS and 1D (H-1, C-13) and 2D (COSY, HMQC and HMBC) NMR analyses. The N-, O-regioisomers were also examined by computational method at density functional theory (DFT) RB3LYP/6-31G(d), 6-31G** and 6-31+G* levels. DFT global chemical reactivity descriptors (total energy, chemical hardness, electronic chemical potential and electrophilicity) were calculated for the isomers and used to predict and describe their relative stability and reactivity. The chemical reactivity indices were related to the C-2-N-3-C-4 bond angle. Theoretical predictions can be used to compare chemical reactivity and stability with future biological evaluation and behaviour of these compounds.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine
VL  - 1091
SP  - 170
EP  - 176
DO  - 10.1016/j.molstruc.2015.02.078
ER  - 

@article{
author = "Salihovic, Mirsada and Osmanović, Amar and Špirtović-Halilović, Selma and Roca, Sunčica and Meščić, Andrijana and Vujisić, Ljubodrag V. and Trifunović, Snežana S. and Završnik, Davorka and Sofić, Emin",
year = "2015",
abstract = "Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N-3 acyclic and O-4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. Introduction of the 2,3-dihydroxypropyl (DHP) and penciclovir (PCV)-like side chains to 2-methoxypyrimidin-4-one (2) afforded a mixture of N- and O-acyclic pyrimidine nucleosides in the ratio of 54: 29 (3:4) and 57:21 (5:6) with N-3 isomer being dominant. Distinction between N- and O-alkylated pyrimidine moiety was deduced from extensive experimental FT-IR, HPLC-MS and 1D (H-1, C-13) and 2D (COSY, HMQC and HMBC) NMR analyses. The N-, O-regioisomers were also examined by computational method at density functional theory (DFT) RB3LYP/6-31G(d), 6-31G** and 6-31+G* levels. DFT global chemical reactivity descriptors (total energy, chemical hardness, electronic chemical potential and electrophilicity) were calculated for the isomers and used to predict and describe their relative stability and reactivity. The chemical reactivity indices were related to the C-2-N-3-C-4 bond angle. Theoretical predictions can be used to compare chemical reactivity and stability with future biological evaluation and behaviour of these compounds.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine",
volume = "1091",
pages = "170-176",
doi = "10.1016/j.molstruc.2015.02.078"
}

Salihovic, M., Osmanović, A., Špirtović-Halilović, S., Roca, S., Meščić, A., Vujisić, L. V., Trifunović, S. S., Završnik, D.,& Sofić, E.. (2015). Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1091, 170-176.
https://doi.org/10.1016/j.molstruc.2015.02.078

Salihovic M, Osmanović A, Špirtović-Halilović S, Roca S, Meščić A, Vujisić LV, Trifunović SS, Završnik D, Sofić E. Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine. in Journal of Molecular Structure. 2015;1091:170-176.
doi:10.1016/j.molstruc.2015.02.078 .

Salihovic, Mirsada, Osmanović, Amar, Špirtović-Halilović, Selma, Roca, Sunčica, Meščić, Andrijana, Vujisić, Ljubodrag V., Trifunović, Snežana S., Završnik, Davorka, Sofić, Emin, "Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine" in Journal of Molecular Structure, 1091 (2015):170-176,
https://doi.org/10.1016/j.molstruc.2015.02.078 . .

TY  - JOUR
AU  - Veljović, Elma
AU  - Špirtović-Halilović, Selma
AU  - Muratovic, Samija
AU  - Zulj, Lidija Valek
AU  - Roca, Sunčica
AU  - Trifunović, Snežana S.
AU  - Osmanović, Amar
AU  - Završnik, Davorka
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1743
AB  - Oxidative stress is directly related to several diseases and symptoms, where antioxidant compounds, such as xanthenes, may become important in prevention and/or treatmant. Ten biologically active 9-aryl substituted 2,6,7-trihydroxyxanthen-3-one derivatives were synthesized using reliable one-pot synthesis and their structures were confirmed by IR, H-1 and C-13 NMR spectroscopy and mass spectrometry. Some of the synthesized compounds were scanned for their antioxidant potency using electrochemical method cyclic voltammetry of immobilized microparticles. Substitution of hydrogen at the phenyl ring of 2,6,7-trihydroxy-9-phenylxanthen-3-one with an electron-donating group affected the reducing power of the compounds by lowering the biological oxidation potential. These results signify the importance of xanthen-3-one derivatives as antioxidant agents and their further biological evaluation.
PB  - Croatian Chemical Soc, Zagreb
T2  - Croatica Chemica Acta
T1  - 9-Aryl Substituted Hydroxylated Xanthen-3-ones: Synthesis, Structure and Antioxidant Potency Evaluation
VL  - 88
IS  - 2
SP  - 121
EP  - 127
DO  - 10.5562/cca2595
ER  - 

@article{
author = "Veljović, Elma and Špirtović-Halilović, Selma and Muratovic, Samija and Zulj, Lidija Valek and Roca, Sunčica and Trifunović, Snežana S. and Osmanović, Amar and Završnik, Davorka",
year = "2015",
abstract = "Oxidative stress is directly related to several diseases and symptoms, where antioxidant compounds, such as xanthenes, may become important in prevention and/or treatmant. Ten biologically active 9-aryl substituted 2,6,7-trihydroxyxanthen-3-one derivatives were synthesized using reliable one-pot synthesis and their structures were confirmed by IR, H-1 and C-13 NMR spectroscopy and mass spectrometry. Some of the synthesized compounds were scanned for their antioxidant potency using electrochemical method cyclic voltammetry of immobilized microparticles. Substitution of hydrogen at the phenyl ring of 2,6,7-trihydroxy-9-phenylxanthen-3-one with an electron-donating group affected the reducing power of the compounds by lowering the biological oxidation potential. These results signify the importance of xanthen-3-one derivatives as antioxidant agents and their further biological evaluation.",
publisher = "Croatian Chemical Soc, Zagreb",
journal = "Croatica Chemica Acta",
title = "9-Aryl Substituted Hydroxylated Xanthen-3-ones: Synthesis, Structure and Antioxidant Potency Evaluation",
volume = "88",
number = "2",
pages = "121-127",
doi = "10.5562/cca2595"
}

Veljović, E., Špirtović-Halilović, S., Muratovic, S., Zulj, L. V., Roca, S., Trifunović, S. S., Osmanović, A.,& Završnik, D.. (2015). 9-Aryl Substituted Hydroxylated Xanthen-3-ones: Synthesis, Structure and Antioxidant Potency Evaluation. in Croatica Chemica Acta
Croatian Chemical Soc, Zagreb., 88(2), 121-127.
https://doi.org/10.5562/cca2595

Veljović E, Špirtović-Halilović S, Muratovic S, Zulj LV, Roca S, Trifunović SS, Osmanović A, Završnik D. 9-Aryl Substituted Hydroxylated Xanthen-3-ones: Synthesis, Structure and Antioxidant Potency Evaluation. in Croatica Chemica Acta. 2015;88(2):121-127.
doi:10.5562/cca2595 .

Veljović, Elma, Špirtović-Halilović, Selma, Muratovic, Samija, Zulj, Lidija Valek, Roca, Sunčica, Trifunović, Snežana S., Osmanović, Amar, Završnik, Davorka, "9-Aryl Substituted Hydroxylated Xanthen-3-ones: Synthesis, Structure and Antioxidant Potency Evaluation" in Croatica Chemica Acta, 88, no. 2 (2015):121-127,
https://doi.org/10.5562/cca2595 . .

TY  - JOUR
AU  - Salihovic, Mirsada
AU  - Osmanović, Amar
AU  - Špirtović-Halilović, Selma
AU  - Roca, Sunčica
AU  - Meščić, Andrijana
AU  - Vujisić, Ljubodrag V.
AU  - Trifunović, Snežana S.
AU  - Završnik, Davorka
AU  - Sofić, Emin
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1696
AB  - Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N-3 acyclic and O-4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. Introduction of the 2,3-dihydroxypropyl (DHP) and penciclovir (PCV)-like side chains to 2-methoxypyrimidin-4-one (2) afforded a mixture of N- and O-acyclic pyrimidine nucleosides in the ratio of 54: 29 (3:4) and 57:21 (5:6) with N-3 isomer being dominant. Distinction between N- and O-alkylated pyrimidine moiety was deduced from extensive experimental FT-IR, HPLC-MS and 1D (H-1, C-13) and 2D (COSY, HMQC and HMBC) NMR analyses. The N-, O-regioisomers were also examined by computational method at density functional theory (DFT) RB3LYP/6-31G(d), 6-31G** and 6-31+G* levels. DFT global chemical reactivity descriptors (total energy, chemical hardness, electronic chemical potential and electrophilicity) were calculated for the isomers and used to predict and describe their relative stability and reactivity. The chemical reactivity indices were related to the C-2-N-3-C-4 bond angle. Theoretical predictions can be used to compare chemical reactivity and stability with future biological evaluation and behaviour of these compounds.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine
VL  - 1091
SP  - 170
EP  - 176
DO  - 10.1016/j.molstruc.2015.02.078
ER  - 

@article{
author = "Salihovic, Mirsada and Osmanović, Amar and Špirtović-Halilović, Selma and Roca, Sunčica and Meščić, Andrijana and Vujisić, Ljubodrag V. and Trifunović, Snežana S. and Završnik, Davorka and Sofić, Emin",
year = "2015",
abstract = "Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N-3 acyclic and O-4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. Introduction of the 2,3-dihydroxypropyl (DHP) and penciclovir (PCV)-like side chains to 2-methoxypyrimidin-4-one (2) afforded a mixture of N- and O-acyclic pyrimidine nucleosides in the ratio of 54: 29 (3:4) and 57:21 (5:6) with N-3 isomer being dominant. Distinction between N- and O-alkylated pyrimidine moiety was deduced from extensive experimental FT-IR, HPLC-MS and 1D (H-1, C-13) and 2D (COSY, HMQC and HMBC) NMR analyses. The N-, O-regioisomers were also examined by computational method at density functional theory (DFT) RB3LYP/6-31G(d), 6-31G** and 6-31+G* levels. DFT global chemical reactivity descriptors (total energy, chemical hardness, electronic chemical potential and electrophilicity) were calculated for the isomers and used to predict and describe their relative stability and reactivity. The chemical reactivity indices were related to the C-2-N-3-C-4 bond angle. Theoretical predictions can be used to compare chemical reactivity and stability with future biological evaluation and behaviour of these compounds.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine",
volume = "1091",
pages = "170-176",
doi = "10.1016/j.molstruc.2015.02.078"
}

Salihovic, M., Osmanović, A., Špirtović-Halilović, S., Roca, S., Meščić, A., Vujisić, L. V., Trifunović, S. S., Završnik, D.,& Sofić, E.. (2015). Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1091, 170-176.
https://doi.org/10.1016/j.molstruc.2015.02.078

Salihovic M, Osmanović A, Špirtović-Halilović S, Roca S, Meščić A, Vujisić LV, Trifunović SS, Završnik D, Sofić E. Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine. in Journal of Molecular Structure. 2015;1091:170-176.
doi:10.1016/j.molstruc.2015.02.078 .

Salihovic, Mirsada, Osmanović, Amar, Špirtović-Halilović, Selma, Roca, Sunčica, Meščić, Andrijana, Vujisić, Ljubodrag V., Trifunović, Snežana S., Završnik, Davorka, Sofić, Emin, "Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine" in Journal of Molecular Structure, 1091 (2015):170-176,
https://doi.org/10.1016/j.molstruc.2015.02.078 . .

TY  - JOUR
AU  - Špirtović-Halilović, Selma
AU  - Salihovic, Mirsada
AU  - Trifunović, Snežana S.
AU  - Roca, Sunčica
AU  - Veljović, Elma
AU  - Osmanović, Amar
AU  - Vinkovic, Marijana
AU  - Završnik, Davorka
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1891
AB  - For some synthesized coumarin derivatives, H-1- and C-13-NMR isotropic chemical shifts and some other molecular properties were calculated using the density functional theory. The calculations yielded reliable results that were in good correlation with experimental data. This is a good basis for collaboration between experimentalists and quantum chemists.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives
VL  - 79
IS  - 11
SP  - 1405
EP  - 1411
DO  - 10.2298/JSC140221023S
ER  - 

@article{
author = "Špirtović-Halilović, Selma and Salihovic, Mirsada and Trifunović, Snežana S. and Roca, Sunčica and Veljović, Elma and Osmanović, Amar and Vinkovic, Marijana and Završnik, Davorka",
year = "2014",
abstract = "For some synthesized coumarin derivatives, H-1- and C-13-NMR isotropic chemical shifts and some other molecular properties were calculated using the density functional theory. The calculations yielded reliable results that were in good correlation with experimental data. This is a good basis for collaboration between experimentalists and quantum chemists.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives",
volume = "79",
number = "11",
pages = "1405-1411",
doi = "10.2298/JSC140221023S"
}

Špirtović-Halilović, S., Salihovic, M., Trifunović, S. S., Roca, S., Veljović, E., Osmanović, A., Vinkovic, M.,& Završnik, D.. (2014). Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 79(11), 1405-1411.
https://doi.org/10.2298/JSC140221023S

Špirtović-Halilović S, Salihovic M, Trifunović SS, Roca S, Veljović E, Osmanović A, Vinkovic M, Završnik D. Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives. in Journal of the Serbian Chemical Society. 2014;79(11):1405-1411.
doi:10.2298/JSC140221023S .

Špirtović-Halilović, Selma, Salihovic, Mirsada, Trifunović, Snežana S., Roca, Sunčica, Veljović, Elma, Osmanović, Amar, Vinkovic, Marijana, Završnik, Davorka, "Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives" in Journal of the Serbian Chemical Society, 79, no. 11 (2014):1405-1411,
https://doi.org/10.2298/JSC140221023S . .

TY  - JOUR
AU  - Špirtović-Halilović, Selma
AU  - Salihovic, Mirsada
AU  - Dzudzevic-Cancar, Hurija
AU  - Trifunović, Snežana S.
AU  - Roca, Sunčica
AU  - Softic, Dzenita
AU  - Završnik, Davorka
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1772
AB  - In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacilli's cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety
VL  - 79
IS  - 4
SP  - 435
EP  - 443
DO  - 10.2298/JSC130628077S
ER  - 

@article{
author = "Špirtović-Halilović, Selma and Salihovic, Mirsada and Dzudzevic-Cancar, Hurija and Trifunović, Snežana S. and Roca, Sunčica and Softic, Dzenita and Završnik, Davorka",
year = "2014",
abstract = "In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacilli's cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety",
volume = "79",
number = "4",
pages = "435-443",
doi = "10.2298/JSC130628077S"
}

Špirtović-Halilović, S., Salihovic, M., Dzudzevic-Cancar, H., Trifunović, S. S., Roca, S., Softic, D.,& Završnik, D.. (2014). DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 79(4), 435-443.
https://doi.org/10.2298/JSC130628077S

Špirtović-Halilović S, Salihovic M, Dzudzevic-Cancar H, Trifunović SS, Roca S, Softic D, Završnik D. DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety. in Journal of the Serbian Chemical Society. 2014;79(4):435-443.
doi:10.2298/JSC130628077S .

Špirtović-Halilović, Selma, Salihovic, Mirsada, Dzudzevic-Cancar, Hurija, Trifunović, Snežana S., Roca, Sunčica, Softic, Dzenita, Završnik, Davorka, "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety" in Journal of the Serbian Chemical Society, 79, no. 4 (2014):435-443,
https://doi.org/10.2298/JSC130628077S . .