IN SILICO ANALYSIS AND DOCKING STUDY OF THE ACTIVE PHYTO COMPOUNDS OF MORINGA OLEIFERA AGAINST MARBURG VIRUS VP35 PROTEIN

S. Chavan, Shubham Wanarase, Sameer Sharma
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Abstract

Objective: Marburg is a transmissible disease of the Filoviridae family. It infected a million people worldwide. Hence, an attempt was made to identify natural compounds from Moringa oleifera, having multiple medicinal values in Indian Ayurveda, to prevent the disease, using molecular docking, drug likeness prediction, absorption, distribution, metabolism, and excretion (ADME) analysis, and toxicity prediction. Methods: Marburg main protein was retrieved from the protein data bank database. The ligands with poor binding and molecules that can affect docking were removed and docking is done with the PyRx tool. ADME and drug-likeness analysis were done using Swiss-ADME and absorption, distribution, metabolism, excretion, and toxicity (ADMET) lab web server. Results: Ramachandran plot analysis shows the statistical distribution of the combinations of the backbone dihedral angles ϕ and ψ of the protein. Molecular docking studies show three compounds from M. oleifera have potential binding affinity to resist the main protein VP35 by preventing proteolytic cleavage, translation, and replication of the virus. ADMET profile and drug likeness and toxicity prediction showed that all three compounds Melanin, Diclazuril, and Tifentai were safe and possess drug-like properties. Conclusion: The present study suggests that Melanin, Diclazuril, and Tifentai have significant binding affinity and they could inhibit the main protein VP35 and also helps to manage the therapeutic strategies against Marburg Virus.
辣木抗马尔堡病毒vp35蛋白活性植物化合物的硅分析与对接研究
目的:马尔堡是一种丝状病毒科的传染性疾病。它感染了全世界一百万人。因此,通过分子对接、药物相似性预测、吸收、分布、代谢和排泄(ADME)分析和毒性预测,试图从辣木中鉴定出具有印度阿育吠陀多种药用价值的天然化合物,以预防该病。方法:从蛋白质数据库中检索马尔堡病毒主蛋白。去除结合不良的配体和影响对接的分子,用PyRx工具进行对接。ADME和药物相似性分析采用Swiss-ADME和吸收、分布、代谢、排泄和毒性实验室网络服务器。结果:Ramachandran图分析显示了蛋白质的主二面角φ和ψ的组合的统计分布。分子对接研究表明,油橄榄中的三种化合物具有潜在的结合亲和力,可以通过阻止病毒的蛋白水解裂解、翻译和复制来抵抗主要蛋白VP35。ADMET谱和药物相似性及毒性预测表明,Melanin、Diclazuril和Tifentai三种化合物都是安全的,具有类似药物的性质。结论:本研究提示Melanin、Diclazuril和Tifentai具有明显的结合亲和力,它们可以抑制Marburg病毒的主要蛋白VP35,并有助于控制治疗策略。
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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