Saraca asoca (Roxb.) Willd. [Family: Fabaceae (Caesalpiniaceae)], commonly known as Ashoka, is a medicinal plant used for many gynaecological disorders, including polycystic ovary syndrome (PCOS). PCOS is a common gynaecological disorder affecting the ovarian steroidogenesis pathway, leading to hormonal imbalance. In this study, 56 ligands reported from S. asoca were selected and computationally analyzed for their binding affinity to the targets from the ovarian steroidogenesis pathway- aromatase, 17beta-hydroxysteroid dehydrogenase type 1 (17β-HSD1), androgen, and estrogen receptors (α and β). Molecular docking was performed by Autodock Vina, density functional theory (DFT) was performed by Gaussian software, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were checked using ADMETLab. Among the 56 compounds, higher docking scores were obtained for procyanidin B2 with−11.7 and −10.4 kcal/mol against aromatase and 17β-HSD1, respectively, and leucopelargonidin with −10 and −9.1 kcal/mol against androgen receptor and estrogen β receptor followed by epicatechin gallate, amyrin, procyanidin B1, leucocyanidin and ellagic acid. ADMETLab prediction showed that all the top seven compounds fulfilled the criteria for drug-likeness. DFT analysis showed improved chemical and biological reactivity with a substantial transfer of charge between electron-donor to electron-acceptor groups for all seven compounds. Here, we put forth procyanidin B2 and leucopelargonidin with high binding energy scores against aromatase and 17β-HSD1 as potential inhibitors of excess estrogen and testosterone biosynthesis in PCOS women.
Key words: Anti-androgenic and anti-estrogenic properties, Molecular docking, Ovarian steroidogenesis, Polycystic ovary syndrome, Saraca asoca.
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