Chemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importance
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Date
2017-07
Authors
Karadžić, Milica
Jevrić, Lidija
Mandić, Anamarija 
Markov, Siniša
Podunavac-Kuzmanović, Sanja
Kovačević, Strahinja
Nikolić, Andrea
Oklješa, Aleksandar
Sakač, Marija
Penov-Gaši, Katarina
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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.
Description
peer-reviewed
Keywords
Antiproliferative activity, Molecular docking, Liquid chromatography, Minimal inhibitory concentration, Molecular modeling, PC-3 cell line
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