Anshul Kamboj, Devvret Verma, D. Sharma, Kumud Pant, B. Pant, Vijay Kumar
{"title":"多囊卵巢综合征(PCOS)中药治疗的分子对接研究","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":"{\"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}","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
摘要
多囊卵巢综合征(PCOS)是影响育龄妇女的疾病之一,其特点是高胰岛素血症、高雄激素症、月经不规则和长期代谢紊乱。cyp17 (P450c 17α)是一种在肾上腺激素和性腺激素的生物合成中起重要作用的酶。由于CYP17编码基因的过度表达,雄激素更有效地转化为睾酮,导致高雄激素症。通过抑制这种酶的活性,可以防止卵巢中的雄激素合成。在本研究中,通过对黄芪、黄芪和榆木果实中植物化学物质的虚拟筛选,鉴定了一种有效的CYP17酶抑制剂。利用AutoDockVina分析了植物化学物质与靶蛋白cyp17的结合亲和力。以二甲双胍、螺内酯和克罗米芬为对照,比较植物化学物质的结合能与对照的对接得分。所有植物化合物均表现出对cyp17酶的抑制作用,对接评分为-3.7 ~ -9.5。Chebulanin、corilagins、新checheulins酸、鞣花酸、chebullinacid、1,6-二没食子酰葡萄糖、3,4,6-三- o - gl酰葡萄糖、terflavin A、马山酸、arjunin、异槲皮苷、芦丁和chebulagacid表现出强效抑制剂的性质。本研究表明,黄芪、黄芪和黄刺果的化学成分可作为治疗多囊卵巢综合征不孕症的潜在药物。
A Molecular Docking Study towards Finding Herbal Treatment against Polycystic Ovary
Syndrome (PCOS)
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.