International Journal of Recent Technology and Engineering (IJRTE) ISSN: 2277-3878, Volume-8 Issue-2S12, September 2019 38 Published By: Blue Eyes Intelligence Engineering & Sciences Publication Retrieval Number: B10060982S1219/2020©BEIESP DOI:10.35940/ijrte.B1006.0982S1219 A Molecular Docking Study towards Finding Herbal Treatment against Polycystic Ovary Syndrome (PCOS) Anshul Kamboj, Devvret Verma, Damini Sharma, Kumud Pant, Bhasker Pant, Vijay Kumar 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-di- O-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. Keywords: Emblica officinalis , arjunin, Isoquercitrin, Terminalia, Chebulanin. I. INTRODUCTION Polycystic ovary syndrome (PCOS) is the commonest endocrinological disorder affecting 5-10% of reproductive age women around the world. It is characterized by hyperinsulinemia, hyperandrogenism, menstrual irregularities, and long-term metabolic disturbances in the females(Kamel, 2013; Amudha and Rani, 2016).In this disease hormonal imbalance affects the growth of follicle during the ovarian cycle and cause the affected follicle to remain in the ovary. Revised Manuscript Received on September 25, 2019. Anshul Kamboj, Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, India. Devvret Verma, Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, India. Damini Sharma, Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, India. Kumud Pant, Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, India. Bhasker Pant, Professor, Department of Computer Science and Engineering, Graphic Era Deemed to be University, Dehradun, India. Vijay Kumar, Professor, Department of Physics, Graphic Era Hill University, Dehradun, India. Women with PCOS usually experience diabetes, metabolic syndrome and obesity which are associated with increased risk of infertility (Apridonidzeet al., 2005). Syndromes related to ovaries can be due to sudden elevation in hormones, insulin or glucose levels which are pivotal in implantation as well as the development of the embryo. Abnormal insulin levels lead to poor egg quality which makes the inception of pregnancy difficult whereas elevated luteinizing hormones can decrease the chance of conception and leads to miscarriage. In most of the PCOS cases the main symptom is increased level of androgen. The promoter region of enzyme CYP 17 encodes a specific androgen regulating proteinP450 17α hydroxilase, which plays an essential role in reproductive function and obesity (Amudha and Rani, 2016). CYP17 is a microsomal enzyme and is essential for the biosynthesis of adrenal and gonadal steriods. It functions as hydroxylase and lyase. It is expressed in tissues zona recticulars and zona fasciculata of the adrenal cortex as well as gonadal tissues. CYP17 alpha is involved in the formation of four of the main steroid hormones, namely, testosterone, estradiol, cortisol, and DEHA. During the enzymatic activity, it first acts upon the pregnenolone and progesterone at the C17 position causing hydroxylation and form 17-hydroxypregnenolone and 17-hydroxyprogesterone and then it cleaves C17-C20 bond of 17- hydroxypregnenolone and 17-hydroxyprogesteron to form dehydroepiandrosterone and androstenedione(Akhtaret al., 2005).In PCOS due to dysregulation of steroidogenesis within the ovaries and adrenal glands hypoandrogenism occurs. Due to overexpression of CYP17 encoding gene androgen is converted more efficiently to testosterone (Yoshimotoet al., 2016). Various synthetic drugs such as metformin, spironolactone and clomiphene are used to treat this disorder but these synthetic drugs cause side effects such as congenital heart disease. Thus, natural compounds are used to treat the infertility which does not have any side effects. The phytochemicals of fruit from plant Terminalia chebula,Terminaliabellirica and Emblica officinalis can be used as a potent inhibition of CYP17 enzyme(Chouhanet al., 2013). In this study, we have explored the binding affinity of phytochemicals with the target protein CYP17.