Network Pharmacology and Molecular Docking Reveals Key Candidate Herbal Drugs for the Management of Polycystic Ovary Syndrome

Bioactive plant metabolites have garnered attention not only for therapeutic effects but also for their reduced toxicity. Although several bioactive candidates for the treatment of polycystic ovary syndrome (PCOS) exist, their underlying mechanisms are not fully understood yet. The present study seeks to investigate how bioactive herbal metabolites function in managing PCOS by utilizing pharmacological networking and molecular docking techniques. Bioactive metabolites have been gathered from pertinent literature, and targets associated with phytochemicals and PCOS have been obtained from publicly available databases. Protein–protein interaction (PPI) networks have been created with the STRING database and Cytoscape software. The Cytoscape MCODE plugin facilitated cluster analysis of the protein modules. Additionally, gene ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses were conducted for shared targets between phytochemical targets and PCOS targets using the DAVID database. Lastly, molecular docking was performed using AutoDock Tools 1.5.7. This study has identified phytochemicals, such as quercetin, luteolin and diosgenin, that effectively interact with proteins and pathways related to PCOS. Their favorable binding affinities, along with beneficial pharmacokinetic and safety profiles, highlight the significance of these natural compounds in a holistic treatment approach.