TY  - JOUR
AU  - Milošević, Nataša P.
AU  - Kojić, Vesna
AU  - Curcić, Jelena
AU  - Jakimov, Dimitar
AU  - Milić, Nataša
AU  - Banjac, Nebojša
AU  - Ušćumlić, Gordana
AU  - Kaliszan, Roman
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5819
AB  - Design of a new drug entity is usually preceded by analysis of quantitative structure activity (properties) relationships, QSA(P)R. Six newly synthesized succinimide derivatives have been determined for (i) in silico physico-chemical descriptors, pharmacokinetic and toxicity predictors, (ii) in vitro biological activity on four different carcinoma cell lines and on normal fetal lung cells and (iii) lipophilicity on liquid chromatography. All compounds observed were predicted for good permeability and solubility, good oral absorption rate and moderate volume of distribution as well as for modest blood brain permeation, followed by acceptable observed toxicity. In silico determined lipophilicity, permeability through jejunum and aqueous solubility were correlated with experimentally obtained lipophilic constants (by use of high pressure liquid chromatography) and linear correlations were obtained. Absorption rate and volume of distribution were predicted by chromatographic lipophilicity measurements while permeation through blood bran barrier was predicted dominantly by molecular size defined with molecular weight. Five compounds have demonstrated antiproliferative activity toward cervix carcinoma HeLa cell lines; three were cytotoxic against breast carcinoma MCF-7 cells, while one inhibited proliferation of colon carcinoma HT 29 cell lines. Only one compound was cytotoxic toward normal cell lines, while other compounds were proven as safe. Antiproliferative potential against HeLa cells was described as exponential function of lipophilicity. Based on obtained results, lead compounds were selected.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Pharmaceutical and Biomedical Analysis
T1  - Evaluation of in silico pharmacokinetic properties and in vitro cytotoxic activity of selected newly synthesized N-succinimide derivatives
EP  - 257
SP  - 252
VL  - 137
DO  - 10.1016/j.jpba.2017.01.042
ER  - 

@article{
author = "Milošević, Nataša P. and Kojić, Vesna and Curcić, Jelena and Jakimov, Dimitar and Milić, Nataša and Banjac, Nebojša and Ušćumlić, Gordana and Kaliszan, Roman",
year = "2017",
abstract = "Design of a new drug entity is usually preceded by analysis of quantitative structure activity (properties) relationships, QSA(P)R. Six newly synthesized succinimide derivatives have been determined for (i) in silico physico-chemical descriptors, pharmacokinetic and toxicity predictors, (ii) in vitro biological activity on four different carcinoma cell lines and on normal fetal lung cells and (iii) lipophilicity on liquid chromatography. All compounds observed were predicted for good permeability and solubility, good oral absorption rate and moderate volume of distribution as well as for modest blood brain permeation, followed by acceptable observed toxicity. In silico determined lipophilicity, permeability through jejunum and aqueous solubility were correlated with experimentally obtained lipophilic constants (by use of high pressure liquid chromatography) and linear correlations were obtained. Absorption rate and volume of distribution were predicted by chromatographic lipophilicity measurements while permeation through blood bran barrier was predicted dominantly by molecular size defined with molecular weight. Five compounds have demonstrated antiproliferative activity toward cervix carcinoma HeLa cell lines; three were cytotoxic against breast carcinoma MCF-7 cells, while one inhibited proliferation of colon carcinoma HT 29 cell lines. Only one compound was cytotoxic toward normal cell lines, while other compounds were proven as safe. Antiproliferative potential against HeLa cells was described as exponential function of lipophilicity. Based on obtained results, lead compounds were selected.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Pharmaceutical and Biomedical Analysis",
title = "Evaluation of in silico pharmacokinetic properties and in vitro cytotoxic activity of selected newly synthesized N-succinimide derivatives",
pages = "257-252",
volume = "137",
doi = "10.1016/j.jpba.2017.01.042"
}

Milošević, N. P., Kojić, V., Curcić, J., Jakimov, D., Milić, N., Banjac, N., Ušćumlić, G.,& Kaliszan, R.. (2017). Evaluation of in silico pharmacokinetic properties and in vitro cytotoxic activity of selected newly synthesized N-succinimide derivatives. in Journal of Pharmaceutical and Biomedical Analysis
Elsevier Science Bv, Amsterdam., 137, 252-257.
https://doi.org/10.1016/j.jpba.2017.01.042

Milošević NP, Kojić V, Curcić J, Jakimov D, Milić N, Banjac N, Ušćumlić G, Kaliszan R. Evaluation of in silico pharmacokinetic properties and in vitro cytotoxic activity of selected newly synthesized N-succinimide derivatives. in Journal of Pharmaceutical and Biomedical Analysis. 2017;137:252-257.
doi:10.1016/j.jpba.2017.01.042 .

Milošević, Nataša P., Kojić, Vesna, Curcić, Jelena, Jakimov, Dimitar, Milić, Nataša, Banjac, Nebojša, Ušćumlić, Gordana, Kaliszan, Roman, "Evaluation of in silico pharmacokinetic properties and in vitro cytotoxic activity of selected newly synthesized N-succinimide derivatives" in Journal of Pharmaceutical and Biomedical Analysis, 137 (2017):252-257,
https://doi.org/10.1016/j.jpba.2017.01.042 . .

TY  - JOUR
AU  - Milošević, Nataša
AU  - Janjić, Nataša
AU  - Milić, Nataša
AU  - Milanović, Maja
AU  - Popović, Jovan
AU  - Antonović, Dušan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5782
AB  - Herbicides, which are ubiquitously present in soil and food, have been proven to cause human health hazard effects, hence development of new herbicide-active compounds is recommended. In this paper, nine 2,4-bis(cycloalkyl)-6-chloro-s-triazines were considered as herbicide candidates and their pharmacokinetics and toxicity were reviewed on the basis of in silico descriptors. Both, pharmacokinetic and toxicity predictors were presented as functions of their lipophilicity, quantified with retention constants that were obtained by liquid chromatography. None of the candidates investigated has functional groups for genotoxicity hazards and endocrine disruptions; they have acceptable toxicity and favorable pharmacokinetic properties based on computer-aided analyses. Two candidates have been selected as lead compounds for further research.
PB  - American Chemical Society
T2  - Journal of Agricultural and Food Chemistry
T1  - Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants
EP  - 8585
IS  - 34
SP  - 8579
VL  - 62
DO  - 10.1021/jf502405k
ER  - 

@article{
author = "Milošević, Nataša and Janjić, Nataša and Milić, Nataša and Milanović, Maja and Popović, Jovan and Antonović, Dušan",
year = "2014",
abstract = "Herbicides, which are ubiquitously present in soil and food, have been proven to cause human health hazard effects, hence development of new herbicide-active compounds is recommended. In this paper, nine 2,4-bis(cycloalkyl)-6-chloro-s-triazines were considered as herbicide candidates and their pharmacokinetics and toxicity were reviewed on the basis of in silico descriptors. Both, pharmacokinetic and toxicity predictors were presented as functions of their lipophilicity, quantified with retention constants that were obtained by liquid chromatography. None of the candidates investigated has functional groups for genotoxicity hazards and endocrine disruptions; they have acceptable toxicity and favorable pharmacokinetic properties based on computer-aided analyses. Two candidates have been selected as lead compounds for further research.",
publisher = "American Chemical Society",
journal = "Journal of Agricultural and Food Chemistry",
title = "Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants",
pages = "8585-8579",
number = "34",
volume = "62",
doi = "10.1021/jf502405k"
}

Milošević, N., Janjić, N., Milić, N., Milanović, M., Popović, J.,& Antonović, D.. (2014). Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants. in Journal of Agricultural and Food Chemistry
American Chemical Society., 62(34), 8579-8585.
https://doi.org/10.1021/jf502405k

Milošević N, Janjić N, Milić N, Milanović M, Popović J, Antonović D. Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants. in Journal of Agricultural and Food Chemistry. 2014;62(34):8579-8585.
doi:10.1021/jf502405k .

Milošević, Nataša, Janjić, Nataša, Milić, Nataša, Milanović, Maja, Popović, Jovan, Antonović, Dušan, "Pharmacokinetics and toxicity predictors of new s-triazines, herbicide candidates, in correlation with chromatogrpahic retention constants" in Journal of Agricultural and Food Chemistry, 62, no. 34 (2014):8579-8585,
https://doi.org/10.1021/jf502405k . .