作者
Arpana Parihar, Sayeda Samina Ahmed, Palak Sharma, Nishant Kumar Choudhary, Farjana Akter, Md Ackas Ali, Zannatul Ferdous Sonia, Raju Khan
发表日期
2023/8/13
期刊
Molecular Simulation
卷号
49
期号
12
页码范围
1267-1279
出版商
Taylor & Francis
简介
The lesser side effects and proven therapeutic efficacy of plant bioactive compounds (phytochemicals) have made them the drug of choice in the current COVID-19 pandemic. The non-structural protein (Nsp-15) also called endoribonuclease is highly conserved in the coronavirus family and is also responsible for modulating host immune response, its inhibition could not only help to reduce present SARS-CoV-2 but also its variants, and is expected to help in generating desired immune response, therefore we chose Nsp-15 as a molecular target for screening phytomolecules. In the present work, multistep molecular docking-based virtual screening methods have been used to screen phytochemicals against the Nsp15. The lead molecules were investigated using steered molecular dynamic simulation followed by molecular dynamics simulations. The results revealed that the protein had well adapted to the ligands …
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