Ayurvedic Formulations for the Treatment of Covid -19

Jangampally Vedhashree, R. Kirthi, A. Krishna sailaja, M. Suma kanth, Mallepally Deepa Reddy, M. Kumar
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Abstract

Background and objective: To recognize natural phytochemicals from medicinal plants, in order to reutilize them against COVID-19 by the virtue of molecular dynamics (MD) simulation study and molecular docking study COVID-19 is a transmissible disease that is initiated and propagated through a new virus strain SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus-2). Since 31st December 2019 in Wuhan city of China and the infection has outspread globally infecting many countries. Methods: Molecular dynamics MD simulation interaction analysis, Salt bridge analysis, Flexibility analysis, Ace-2- rbd complex electrostatic component of binding energy calculation method. Results: Molecular docking studies has shown to be having two inhibitors against SARS-CoV-2 Mpro (Main protease), from Withania somnifera (Ashwagandha) (Withanoside V [10.32 kcal/mol] and Somniferine [9.62 kcal/mol]). Inconsolably, SARS-CoV-2 infection in patients with pre-existing disease conditions (e.g., hypertension and diabetes) can cause severe complications and, as a result, mortality. Conclusion: Hence from the present study it could be suggested that, the active phytochemicals from medicinal plants could potentially inhibit Mpro of SARS-CoV-2 and further equip the management strategy against COVID-19-a global contagion. Active phytoconstituents of Ayurvedic medicinal plants Withania somnifera (Ashwagandha) predicted to significantly hinder main protease (Mpro or 3Clpro) of SARS-CoV-2.Through molecular docking and molecular dynamic simulation study, Withanoside V, Somniferine were observed to impede the activity of SARS-CoV-2 Mpro.
阿育吠陀配方治疗新冠肺炎-19
背景与目的:通过分子动力学(MD)模拟研究和分子对接研究,识别药用植物中的天然植物化学物质,以便对其进行再利用以对抗新冠肺炎。新冠肺炎是一种通过新的病毒株SARS-CoV-2(严重急性呼吸综合征冠状病毒-2)引发和传播的传染性疾病。自2019年12月31日在中国武汉市发生以来,感染人数已超过全球,感染了许多国家。方法:分子动力学MD模拟相互作用分析、盐桥分析、柔性分析、Ace-2-rbd复合静电组分结合能计算方法。结果:分子对接研究表明,有两种针对严重急性呼吸系统综合征冠状病毒2型Mpro(主要蛋白酶)的抑制剂,分别来自于黑热病(Ashwagandha)(Withanoside V[10.32 kcal/mol]和Somniferine[9.62 kcal/mol])。令人不安的是,患有先前疾病(如高血压和糖尿病)的患者感染严重急性呼吸系统综合征冠状病毒2型会导致严重并发症,从而导致死亡。结论:因此,从目前的研究中可以看出,药用植物中的活性植物化学物质可以潜在地抑制SARS-CoV-2的Mpro,并进一步装备针对COVID-19(一种全球传染病)的管理策略。阿育吠陀药用植物三叶草(Ashwagandha)的活性植物成分预测会显著阻碍严重急性呼吸系统综合征冠状病毒2型的主要蛋白酶(Mpro或3Clpro)。
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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