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.authorKaradžić, Milica
dc.contributor.authorJevrić, Lidija
dc.contributor.authorMandić, Anamarija
dc.contributor.authorMarkov, Siniša
dc.contributor.authorPodunavac-Kuzmanović, Sanja
dc.contributor.authorKovačević, Strahinja
dc.contributor.authorNikolić, Andrea
dc.contributor.authorOklješa, Aleksandar
dc.contributor.authorSakač, Marija
dc.contributor.authorPenov-Gaši, Katarina
dc.date.accessioned2018-06-20T15:08:08Z
dc.date.available2018-06-20T15:08:08Z
dc.date.issued2017-07
dc.descriptionpeer-revieweden_US
dc.description.abstractPhysicochemical 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.sponsorshipThese 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.identifier.citationKaradžić, 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.2017.05.004en_US
dc.identifier.issn0928-0987
dc.identifier.urihttp://oa.fins.uns.ac.rs/handle/123456789/78
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172012/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172025/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Technological Development (TD or TR)/31055/RS//
dc.relation.ispartofseries001;0073
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAntiproliferative activityen_US
dc.subjectMolecular dockingen_US
dc.subjectLiquid chromatographyen_US
dc.subjectMinimal inhibitory concentrationen_US
dc.subjectMolecular modelingen_US
dc.subjectPC-3 cell lineen_US
dc.titleChemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importanceen_US
dc.title.alternative-en_US
dc.typeinfo:eu-repo/semantics/articleen_US

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