An Integrated Systematic Study Combining GC–MS, HPLC, Molecular Docking, and MD Simulation to Explore the Potential of <i>Nothapodytes nimmoniana</i> (J. Graham) Mabb. for the Management of PCOS

Polycystic ovary syndrome (PCOS) is a complex endocrine disorder characterized by hormonal imbalance, insulin resistance, and chronic inflammation, often leading to infertility and metabolic complications. This study explores the therapeutic potential of Nothapodytes nimmoniana, an ethnobotanically significant plant, for PCOS management. Methanolic leaf extracts of the plant were analyzed using GC-MS and HPLC, revealing the presence of several bioactive compounds, including vitamins D and E. These vitamins are well-documented for their roles in improving insulin sensitivity, regulating hormonal levels, and reducing oxidative stress, making them valuable in alleviating PCOS symptoms. Through virtual screening and molecular docking, 4,4,5,8-tetramethyl-2,3-dihydrochromen-2-ol was identified as a promising candidate with strong binding affinities to tumor necrosis factor-alpha (TNF-α) and human estrogenic receptor-α (hER-α), two key proteins implicated in PCOS pathogenesis. Molecular dynamics simulations further confirmed the stability and favorable interactions of this compound with the target proteins, indicating its potential as a lead molecule for drug development. The study highlights N. nimmoniana's pharmacological significance, emphasizing its anti-inflammatory, antioxidant, and therapeutic properties. Integrating computational and experimental approaches, it provides a foundation for PCOS treatment. Future in vivo and clinical studies are needed to validate its efficacy and safety, promoting plant-derived compounds for innovative, sustainable therapies.