| Autor: |
Mitra, Debasis, Verma, Devvret, Mahakur, Bhaswatimayee, Kamboj, Anshul, Srivastava, Rakesh, Gupta, Sugam, Pandey, Ajita, Arora, Bhawna, Pant, Kumud, Panneerselvam, P., Ghosh, Arabinda, Barik, Durga P., Mohapatra, Pradeep K. Das |
| Zdroj: |
Journal of Biomolecular Structure and Dynamics; July 2022, Vol. 40 Issue: 12 p5665-5686, 22p |
| Abstrakt: |
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 |
| Databáze: |
Supplemental Index |
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