EVALUATION OF BINDING AFFINITY OF THE SELECTED HERBAL BIO-ACTIVE COMPONENTS WITH THE ENZYME CYP- 17Α-HYDROXYLASE BY PCOS AMELIORATION ACTIVITY THROUGH MOLECULAR DOCKING IN- SILICO APPROACH

Polycystic ovarian syndrome (PCOS) known by its name can be correlated with Soothaga Vaayu in Siddha classical literature which is one of the most common forms of metabolic and endocrine disorders of women, with a high prevalence among the reproductive age group, often associated with obesity, hypertension, insulin resistance, diabetes mellitus, hyperinsulinemia and dyslipidemia. Current therapeutic management available for PCOS is only moderately effective in controlling symptoms and preventing some of the complications. Hence in recent times, people rely most on alternative complementary treatments for the management of PCOS. The research articles have shown the following bio-active compounds present in the selected herbs used in the Siddha treatment for gynecological problems as Campesterol, Diosgenin, Cinnamic acid, Anethole, Kaempferol, Ferulic acid, Myricetin, Erysovine, β-Sitosterol and Rutin. Molecular docking is a great approach in current trends to identify the possibility of pharmacological effects of medicinal compounds which could be exerted over their corresponding protein targets which are relevant for the disease. Docking simulations were performed using the Lamarckian genetic algorithm (LGA) and the Solis & Wets local search method (Solis and Wets, 1981). From the reported data of the herbs, the phytochemicals such as Campesterol, Diosgenin, Cinnamic acid, Kaempferol, Ferulic acid, Myricetin, β-Sitosterol and Rutin reveal a maximum of 2 to 3 interactions with the core active amino acid residues present on the target enzyme CYP- 17α-hydroxylase which can be used by multiple ways in reducing glucose thereby decrease the inflammatory reactions in PCOS.