In-Silico Analysis Bioactive Compounds from Carica papaya and Triticum aestivum for Androgen Receptor Modulation in Polycystic Ovary Syndrome (PCOS)

Abstract

Polycystic Ovary Syndrome (PCOS) is a multifactorial endocrine disorder that affects a large population of women in their reproductive years. A key feature of PCOS is hyperandrogenism, which contributes significantly to the clinical manifestations of the syndrome, including irregular menstrual cycles, infertility, and metabolic disturbances. The androgen receptor (AR), a nuclear transcription factor that mediates the biological effects of androgens such as testosterone and dihydrotestosterone (DHT), has become a critical molecular target in efforts to develop effective therapeutic strategies for PCOS. With the growing interest in computational drug discovery, in-silico techniques such as molecular docking and virtual screening have gained prominence for identifying promising compounds that interact favourably with target receptors. These approaches provide valuable insights into the structural compatibility and binding affinity of ligand-receptor complexes. The present study focuses on exploring natural therapeutic alternatives by investigating the binding potential of phytoconstituents derived from two traditionally significant medicinal plants—Carica papaya and Triticum aestivum. C. papaya is rich in bioactive molecules like flavonoids, alkaloids, and papain, known for their anti-inflammatory and hormonal balancing properties. T. aestivum, or wheatgrass, contains chlorophyll, phenolic compounds, and micronutrients reputed for detoxification and endocrine modulation. Molecular docking simulations were performed using UCSF Chimera for ligand preparation, AutoDock Vina for docking, and Discovery Studio for interaction analysis. The findings revealed that several compounds from these herbs showed strong binding affinities to the androgen receptor, suggesting their potential as natural therapeutic agents for the management of PCOS.