作者
Rupesh V Chikhale, Saurabh K Sinha, Rajesh B Patil, Satyendra K Prasad, Anshul Shakya, Nilambari Gurav, Rupali Prasad, Suhas R Dhaswadikar, Manish Wanjari, Shailendra S Gurav
发表日期
2021/9/22
期刊
Journal of Biomolecular Structure and Dynamics
卷号
39
期号
14
页码范围
5033-5047
出版商
Taylor & Francis
简介
COVID-19 has ravaged the world and is the greatest of pandemics in human history, in the absence of treatment or vaccine the mortality and morbidity rates are very high. The present investigation was undertaken to screen and identify the potent leads from the Indian Ayurvedic herb, Asparagus racemosus (Willd.) against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. Asparoside-C, Asparoside-D and Asparoside -F were found to be most effective against both the proteins as confirmed through their docking score and affinity. Further, the 100 ns molecular dynamics study also confirmed the potential of these compounds from reasonably lower root mean square deviations and better stabilization of Asparoside-C …
引用总数
2020202120222023202483520208
学术搜索中的文章
RV Chikhale, SK Sinha, RB Patil, SK Prasad, A Shakya… - Journal of Biomolecular Structure and Dynamics, 2021