多囊卵巢综合征(PCOS)中药治疗的分子对接研究

Anshul Kamboj, Devvret Verma, D. Sharma, Kumud Pant, B. Pant, Vijay Kumar
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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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.
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