Anshul Kamboj, Devvret Verma, D. Sharma, Kumud Pant, B. Pant, Vijay Kumar
{"title":"A Molecular Docking Study towards Finding Herbal Treatment against Polycystic Ovary\nSyndrome (PCOS)","authors":"Anshul Kamboj, Devvret Verma, D. Sharma, Kumud Pant, B. Pant, Vijay Kumar","doi":"10.35940/ijrte.b1006.0982s1219","DOIUrl":null,"url":null,"abstract":"Polycystic ovary syndrome (PCOS) is one of the\nwhich has affected reproductive-age women, it is characterized\nby hyperinsulinemia, hyperandrogenism, menstrual\nirregularities, and long-term metabolic disturbances. CYP 17\n(P450c 17α) is an enzyme that plays an essential role in the\nbiosynthesis of adrenal and gonadal steroids. Due to\noverexpression of the CYP17 encoding gene androgen is\nconverted more efficiently to testosterone causing\nhyperandrogenism. By inhibiting this enzyme activity androgen\nsynthesis can be prevented in the ovary. In this study, virtual\nscreening of the phytochemicals of fruit from plant Terminalia\nchebula, Terminaliabellirica and Emblica officinalis were used\nas a ligand to identify a potent inhibitor of CYP17 enzyme. The\nbinding affinity of phytochemicals with the target protein CYP17\nwith the aid of AutoDockVina were explored. Metformin,\nspironolactone and clomiphene were used as control and binding\nenergy of phytochemicals was compared with the docking score\nof control. All the phytocompounds shows inhibition of the\nCYP17 enzyme with a docking score of -3.7 to -9.5. Chebulanin,\ncorilagin, neochebulinic acid, ellagic acid, chebulinic acid,1,6-diO-galloyl-d-glucose, 3,4,6-tri-O-glloyl-d-glucose, terchebulin,\nterflavin A, maslinic acid, arjunin, Isoquercitrin, rutin and\nchebulagic acid shows properties of potent inhibitor. This study\nreveals that the phytochemicals of fruit from plant Terminalia\nchebula, T.bellirica and Emblica officinalis can be used as a\npotential de novo drug to treat infertility in PCOS.","PeriodicalId":220909,"journal":{"name":"International Journal of Recent Technology and Engineering","volume":"1 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2020-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Recent Technology and Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.35940/ijrte.b1006.0982s1219","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
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.