IN-SILICO SCREENING OF PHYTOCHEMICAL COMPOUNDS IN CAESALPINIA BONDUCELLA L. SEEDS AGAINST THE GENE TARGETS OF OVARIAN STEROIDOGENESIS PATHWAY

Polycystic ovary syndrome (PCOS) is the most common gynaecological disorder among reproductive-age women. Impaired metabolism of androgens and estrogens one leading causes PCOS. In India, medicinal herbs are being explored for their anti-androgenic anti-estrogenic properties. this study, we have screened seed extracts herbal plant, Caesalpinia bonducella potent inhibitors estrogen testosterone biosynthesis assimilation. Methanol extract C. kernels were subjected to gas chromatography - mass spectrometry (GC-MS) identify phytochemical constituents. Out forty-three compounds identified from extract, eight selected based on Lipinski's rule five molecular docking. The docked against specific targets ovarian steroidogenesis pathway; human aromatase (CYP19A1), 17β-hydroxysteroid dehydrogenase type 1 (HSD17B1), androgen receptor α. Further, nature these was validated using density functional theory (DFT) calculations ADME/T studies. As per docking output, 33, 35, 38, 40, 43 exhibited higher binding affinities four targets. Phytochemical optimized Gaussian 16 with B3LYP function 6-31G(d, p) basis set correlated results. helps in identifying potential drug candidates a pool drugs. Five compounds, found ability bind inhibit appropriate pathway. Hence, can be further characterized vitro vivo alleviating