Back to Search
Start Over
Molecular docking and simulation studies of natural compounds of Vitex negundoL. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world
- Source :
- Journal of Biomolecular Structure and Dynamics; July 2022, Vol. 40 Issue: 12 p5665-5686, 22p
- Publication Year :
- 2022
-
Abstract
- AbstractThe severe acute respiratory syndrome coronavirus-2 (SARS CoV-2) is β-coronavirus that is responsible for the pandemic coronavirus disease 2019 (COVID-19) all over the world. The rapid spread of the novel SARS CoV-2 worldwide is raising a significant global public health issue with nearly 61.86 million people infected and 1.4 million deaths. To date, no specific drugs are available for the treatment of COVID-19. The inhibition of proteases essential for the proteolytic treatment of viral polyproteins is a conventional therapeutic strategy for conquering viral infections. In the study, molecular docking approach was used to screen potential drug compounds among the phytochemicals of Vitex negundoL. against COVID-19 infection. Molecular docking analysis showed that oleanolic acid forms a stable complex and other phyto-compounds ursolic acid, 3β-acetoxyolean-12-en-27-oic acid and isovitexin of V. negundonatural compounds form a less-stable complex. When compared with the control the synergistic interaction of these compounds shows inhibitory activity against papain-like protease (PLpro) of SARS CoV-2 (COVID-19). The molecular dynamics (MD) simulation (50 ns) were performed on the complexes of PLproand the phyto-compounds viz. oleanolic acid, ursolic acid, 3β-acetoxyolean-12-en-27-oic acid and isovitexin followed by the binding free energy calculations using MM-GBSA and these molecules have stable interactions with PLproprotein binding site. The MD simulation study provides more insight into the functional properties of the protein-ligand complex and suggests that these molecules can be considered as a potential drug molecule against COVID-19. In this pandemic situation, these herbal compounds provide a rich resource to produce new antivirals against COVID-19.Communicated by Ramaswamy H. Sarma
Details
- Language :
- English
- ISSN :
- 07391102 and 15380254
- Volume :
- 40
- Issue :
- 12
- Database :
- Supplemental Index
- Journal :
- Journal of Biomolecular Structure and Dynamics
- Publication Type :
- Periodical
- Accession number :
- ejs60352353
- Full Text :
- https://doi.org/10.1080/07391102.2021.1873185