印度药用植物治疗糖尿病活性物质的虚拟筛选、对接及ADMET分析

K. Mala, A. Logeshwaran, S. Kathiravan, V. Umabarathi, P. Ravikumar
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引用次数: 0

摘要

背景:糖尿病(DM)是一种代谢疾病,由胰腺胰岛素分泌不足或周围靶组织不能对正常胰岛素浓度作出反应引起的持续高血糖。本研究旨在通过虚拟筛选、对接和ADMET研究,从印度药用植物中寻找治疗糖尿病的生物活性化合物。利用IMPPAT和PubChem数据库获得植物化合物的三维结构。使用SwissADME测试了所有植物化合物的利平斯基五法则。目标蛋白序列从UniProt数据库中检索,并使用Swiss-Model建模。对接研究使用PyRx进行,结果使用Discovery Studio 2021进行分析。结果:化合物Taraxerol、Obtusifoliol和Kulactone分别表现出-9.7、-9.7和-9.4 Kcal/mol的良好结合亲和力。对相互作用最好的植物化合物进行了毒性研究,结果表明这些化合物的毒性非常小。结论:大球虫中的Taraxerol、印楝中的Obtusifoliol和Kulactone可能具有治疗糖尿病的潜在作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Virtual screening, Docking and ADMET analysis of bioactive compounds from the Indian medicinal plants for the treatment of Diabetes Mellitus
Background: Diabetes mellitus (DM) is a metabolic condition defined by persistent hyperglycemia caused by either insufficient insulin production by the pancreas or inability of peripheral target tissues to respond to normal insulin concentrations. The present study was designed to find the bioactive compounds from the Indian medicinal plants for the treatment of Diabetes mellitus using Virtual screening, Docking and ADMET studies. The 3D structure of phytocompounds was obtained using IMPPAT and PubChem database. The Lipinski rule of five for all the phytocompounds was tested using SwissADME. The sequence of the target protein was retrieved from the UniProt database and modelled using Swiss-Model. The docking studies were performed using PyRx and the results were analyzed using Discovery Studio 2021. Results: The phytocompounds Taraxerol, Obtusifoliol and Kulactone showed very good binding affinity like -9.7, -9.7 and -9.4 Kcal/mol, respectively. Toxicity studies were done for the best-interacted phytocompounds and the results showed that the compounds had very less toxicity. Conclusion: The present study concludes that Taraxerol from Coccinia grandis, Obtusifoliol and Kulactone from Azadirachta indica and may have a potential ability in the treatment of Diabetes Mellitus.
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