A Molecular Docking Study towards Finding Herbal Treatment against Polycystic Ovary Syndrome (PCOS)
Anshul Kamboj1, Devvret Verma2, Damini Sharma3, Kumud Pant4, Bhasker Pant5, Vijay Kumar6
1Anshul Kamboj, Department of Biotechnology, Graphic Era Deemed to be University, (Uttarakhand), India.
2Devvret Verma, Department of Biotechnology, Graphic Era Deemed to be University, (Uttarakhand), India.
3Damini Sharma, Department of Biotechnology, Graphic Era Deemed to be University, (Uttarakhand), India.
4Kumud Pant, Department of Biotechnology, Graphic Era Deemed to be University, (Uttarakhand), India.
5Bhasker Pant, Professor, Department of Computer Science and Engineering, Graphic Era Deemed to be University, (Uttarakhand), India.
6Vijay Kumar, Professor, Department of Physics, Graphic Era Hill University, (Uttarakhand), India.
Manuscript received on 15 June 2019 | Revised Manuscript received on 22 June 2019 | Manuscript Published on 01 July 2020 | PP: 38-41 | Volume-8 Issue-2S12 September 2019 | Retrieval Number: B10060982S1219/2020©BEIESP | DOI: 10.35940/ijrte.B1006.0982S1219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
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.
Keywords: Emblica officinalis, Arjunin, Isoquercitrin, Terminalia, Chebulanin.
Scope of the Article: Bio-Science and Bio-Technology