Lead Identification against Polycystic Ovary Syndrome using Molecular Docking Approach
Abstract
Author(s): Kavita Pandey*, Priyankal Sharma, Ananya Chavan and Priyanka Pandit
Polycystic Ovary Syndrome (PCOS) remains a major health problem in women, characterized by hyperinsulinemia, hyperandrogenism, menstrual irregularities, and long-term metabolic disturbances. Ovarian steroidogenesis is one of the key signalling pathways for follicular development. Due to the overexpression of the key enzymes (CYP 17A1, CYP 11A1, CYP 1A1, CYP 19A1, STAR and HSD17B1) present in this pathway, androgen is converted more efficiently to testosterone, causing hyperandrogenism and hyperinsulinemia. In this study, virtual screening of 203 phytochemicals collected from 44 plants were used as ligands to identify potent inhibitors for each of the promising targets of PCOS. Subsequently, a multitargeted docking operation was carried out, which rendered the 22 best docking poses. In-silico ADME and drug-likeness prediction of 9 of these 22 phytochemicals showed good pharmacokinetic properties, having high gastrointestinal absorption, blood-brain barrier permeability, and less toxic. Six phytochemicals: Chlorogenin, Hispaglabridin B, Ruscogenin, Glabridin, Degulin, and Diosgenin were evaluated as the best potential inhibitors for HSD17B1, CYP11A1, STAR, CYP1A1 CYP19A1 and CYP17A1, PCOS proteins, respectively. This study is believed to aid in the identification and future lead optimization for the natural treatment of PCOS.
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