Lead identification of newer polyphenol derivatives of Punica granatum peel against polycystic ovary syndrome: Molecular docking approaches

Abstract

Background: Polycystic ovarian syndrome (PCOS) is a complex endocrine and metabolic disorder, often characterised by anovulation, infertility, obesity, insulin resistance, and the presence of polycystic ovaries. Lifestyle, diet, environmental pollutants, genetics, intestinal dysbiosis, neuroendocrine alterations, and obesity contribute to the susceptibility of females to PCOS. These factors may aggravate metabolic syndrome by causing hyperinsulinemia, oxidative stress, hyperandrogenism, impaired folliculogenesis, and irregular menstrual cycles. Pomegranate extract may aid in the regulation of hormonal imbalances and the facilitation of regular menstrual cycles. The extract's rich nutritional profile promotes placental development and foetal growth, perhaps reducing the risk of preterm delivery. Pomegranate extract may improve insulin sensitivity and reduce inflammation and oxidative damage in PCOS. Computational techniques are often utilised to expedite drug development through the screening of potential lead compounds. Purpose: Current work was designed to check efficacy of P.granatum peel polyphenol against PCOS disorder. Methodology: Scientific validation of the current investigation was done by computational based molecular docking study of newer lead molecules of P.granatum peel against CYP11A1 genes. Result: The polyphenol found in P. granatum has been identified as an effective against PCOS and their lead molecules delphinidin and pelargonidin demonstrating effective binding to the target protein CYP11A1 with binding energies of -7 and -7.43 kcal/mol, respectively. Conclusion: The findings indicated that each selected lead chemical for additional investigation shown significant inhibitory activity against CYP11A1, hence revealing its effectiveness against PCOS.