In-silico Study of Phytoconstituents from Tribulus terrestris as potential Anti-psoriatic agent

R. Gaikwad, Sanket Rathod, Anilkumar Shinde
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引用次数: 4

Abstract

Introduction: Psoriasis (Ps) is a well-known chronic non-infectious, inflammatory skin disease affecting about 2–3% of the worldwide Population. Pathogenesis includes the environmental trigger factors with other factors like genetic factors, trauma, chemicals, bacterial infection etc. Currently there is no drug which can permanently cure the skin lesions as well as completely eradicate this dermatosis. The purpose of this research is to investigate the anti-psoriatic activity of phytoconstituents of Tribulus terrestris by predicting the ligand-receptor binding and by predicting the ADMET parameters using Lipinski's rule. Methodology: The process of research work starts with protein and ligand structure preparation. Further docking was done using PyRxAutodock Vina. Afterward, analysis and visualisation of the interaction between protein-ligands was done, and ADMET profiling was carried out according to lipinski's rules using Swiss ADME. Result: we selected four phytoconstituents of Tribulus terrestris. Molecular docking simulation showed all four compounds had better binding affinities. Based on the results of prediction of ADMET values using the Lipinski rule, compound that are thought to have good activity. Conclusion: Based on results these molecules have discovered that they may be able to produce anti-psoriatic activity and found that they have a lower toxicity, and ADME analysis determined the easily absorbability to the tissue site. Hence, these compounds can be analysed by further in vitro studies and can be a leader in the designing of the potential drug for the psoriasis management.
刺蒺藜植物成分抗银屑病潜在药物的计算机模拟研究
简介:牛皮癣(Ps)是一种众所周知的慢性非传染性炎症性皮肤病,影响约2-3%的世界人口。发病机制包括环境诱发因素和遗传因素、创伤、化学物质、细菌感染等因素。目前还没有药物可以永久治愈皮肤病变,并完全根除这种皮肤病。利用Lipinski规则预测配体-受体结合和ADMET参数,探讨蒺藜植物成分的抗银屑病活性。方法:研究工作的过程从制备蛋白质和配体结构开始。进一步对接使用PyRxAutodock Vina。随后,对蛋白质-配体之间的相互作用进行分析和可视化,并使用瑞士ADME根据lipinski规则进行ADMET分析。结果:从蒺藜中筛选出4种植物成分。分子对接模拟结果表明,四种化合物均具有较好的结合亲和力。根据利平斯基规则预测ADMET值的结果,认为具有良好活性的化合物。结论:根据实验结果发现这些分子可能能够产生抗银屑病的活性,并发现它们具有较低的毒性,并且ADME分析确定其易被组织部位吸收。因此,这些化合物可以通过进一步的体外研究进行分析,并可以成为设计治疗牛皮癣的潜在药物的领导者。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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