A Molecular Docking Study towards Finding Herbal Treatment against Polycystic Ovary Syndrome (PCOS)

Abstract

Polycystic ovary syndrome (PCOS) is one of the which has affected reproductive-age women, it is characterized by hyperinsulinemia, hyperandrogenism, menstrual irregularities, and long-term metabolic disturbances. CYP 17 (P450c 17α) is an enzyme that plays an essential role in the biosynthesis of adrenal and gonadal steroids. Due to overexpression of the CYP17 encoding gene androgen is converted more efficiently to testosterone causing hyperandrogenism. By inhibiting this enzyme activity androgen synthesis can be prevented in the ovary. In this study, virtual screening of the phytochemicals of fruit from plant Terminalia chebula, Terminaliabellirica and Emblica officinalis were used as a ligand to identify a potent inhibitor of CYP17 enzyme. The binding affinity of phytochemicals with the target protein CYP17 with the aid of AutoDockVina were explored. Metformin, spironolactone and clomiphene were used as control and binding energy of phytochemicals was compared with the docking score of control. All the phytocompounds shows inhibition of the CYP17 enzyme with a docking score of -3.7 to -9.5. Chebulanin, corilagin, neochebulinic acid, ellagic acid, chebulinic acid,1,6-diO-galloyl-d-glucose, 3,4,6-tri-O-glloyl-d-glucose, terchebulin, terflavin A, maslinic acid, arjunin, Isoquercitrin, rutin and chebulagic acid shows properties of potent inhibitor. This study reveals that the phytochemicals of fruit from plant Terminalia chebula, T.bellirica and Emblica officinalis can be used as a potential de novo drug to treat infertility in PCOS.