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Chemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importance

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dc.contributor.author Karadžić, Milica
dc.contributor.author Jevrić, Lidija
dc.contributor.author Mandić, Anamarija
dc.contributor.author Markov, Siniša
dc.contributor.author Podunavac-Kuzmanović, Sanja
dc.contributor.author Kovačević, Strahinja
dc.contributor.author Nikolić, Andrea
dc.contributor.author Oklješa, Aleksandar
dc.contributor.author Sakač, Marija
dc.contributor.author Penov-Gaši, Katarina
dc.date.accessioned 2018-06-20T15:08:08Z
dc.date.available 2018-06-20T15:08:08Z
dc.date.issued 2017-07
dc.identifier.citation Karadžić, M., Jevrić, L., Mandić, A., Markov, S., Podunavac-Kuzmanović, S., Kovačević, S., Nikolić, A., Oklješa, A., Sakač, M., Penov-Gaši, K. (2017) Chemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importance. European Journal of Pharmaceutical Sciences, 105, 71–81. DOI: 10.1016/j.ejps.2017.05.004 en_US
dc.identifier.issn 0928-0987
dc.identifier.uri http://oa.fins.uns.ac.rs/handle/123456789/78
dc.description peer-reviewed en_US
dc.description.abstract Physicochemical characterization of steroid analogs (triazole, tetrazole, toluenesulfonylhydrazide, nitrile,dinitrile and dione) is considered to be a very important step in further drug selection. This study applies to the determination of lipophilicity of previously synthesized steroid derivatives using reversed-phase high-performance liquid chromatography (RP HPLC). Chemometric aspect of chromatographic lipophilicity is given throughout multiple linear regression (MLR) quantitative structure-retention relationships (QSRR) approach. Minimal inhibitory concentration (MIC) is determined for two steroid derivatives possessing antimicrobial activity against Staphylococcus aureus. Molecular docking study was performed in order to identify the compound with the most promising potential as human cytochrome P450 CYP17A1 inhibitor. Identified 3β-hydroxyandrost-5-eno[16,17-d]-1,2,3-triazole (I.2.) could be recommended for further trials for anticancer drugs and subjected to the absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation. en_US
dc.description.sponsorship These results are the part of the projects No. 172025, No. 172012and No. 31055 financially supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia. en_US
dc.language.iso en en_US
dc.publisher ELSEVIER en_US
dc.relation info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172012/RS//
dc.relation info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172025/RS//
dc.relation info:eu-repo/grantAgreement/MESTD/Technological Development (TD or TR)/31055/RS//
dc.relation.ispartofseries 001;0073
dc.rights info:eu-repo/semantics/openAccess
dc.subject Antiproliferative activity en_US
dc.subject Molecular docking en_US
dc.subject Liquid chromatography en_US
dc.subject Minimal inhibitory concentration en_US
dc.subject Molecular modeling en_US
dc.subject PC-3 cell line en_US
dc.title Chemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importance en_US
dc.title.alternative - en_US
dc.type info:eu-repo/semantics/article en_US


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