1. Chemometrics approach based on chromatographic behavior, in silico characterization and molecular docking study of steroid analogs with biomedical importance.
- Author
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Karadžić MŽ, Jevrić LR, Mandić AI, Markov SL, Podunavac-Kuzmanović SO, Kovačević SZ, Nikolić AR, Oklješa AM, Sakač MN, and Penov-Gaši KM
- Subjects
- Candida albicans drug effects, Candida albicans growth & development, Cell Line, Tumor, Chromatography, Reverse-Phase methods, Escherichia coli drug effects, Escherichia coli growth & development, Humans, Linear Models, Molecular Docking Simulation, Quantitative Structure-Activity Relationship, Staphylococcus aureus drug effects, Staphylococcus aureus growth & development, Steroid 17-alpha-Hydroxylase antagonists & inhibitors, Anti-Infective Agents chemistry, Anti-Infective Agents pharmacology, Antineoplastic Agents chemistry, Antineoplastic Agents pharmacology, Steroids chemistry, Steroids pharmacology
- 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 CYP17A1inhibitor. 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., (Copyright © 2017 Elsevier B.V. All rights reserved.)
- Published
- 2017
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