In silico studies to identify potential natural antiviral agents to treat and control SARS-CoV-2 (COVID-19).
Keywords:
COVID-19, Molecular Docking, Sars Cov-2 Mpro, Natural Compounds, Antiviral ActivityAbstract
Background: Recently, a new and fatal strain of coronavirus named as SARS-CoV-2 (Disease: COVID-19) appeared in Wuhan, China in December of 2019 and was officially named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) by the International Committee on Taxonomy of Viruses based on phylogenetic analysis. Because of its highly contagious nature, there is an urgent need for suitable drug which can control the viral infection. The covid 19 main protease was found to be the best target for drug synthesis as it involved in viral replication.
Objective: The present in silico study was undertaken with an aim to investigate the anti-viral and anti-SARS –CoV-2 activities of the chemical components found in the varieties of medicinal plants which could potentially inhibit the Covid 19 Mpro by molecular docking.
Method: The selected ligands and protein were obtained from Pubchem database and PDB database. Docking studies was conducted by the help of Autodock vina, and the result analysis was done using PyMOL 2.5 and Biovia Discovery studio 3.5.
Result: The docking results showed that all the selected compounds showed low binding energies and high affinity indicating that they could be used in the drug preparation against Covid-19. The binding energies of curcumin, bisdemethoxycurcumin, demethoxycurcumin, tetrahydrocurcumin, daidzein, genistein, hypericin, pseudohypericin, proanthocyanidin, Quecetin, nimbocinol was found to be -5.7, -6.5, -5.7, -7.1, -7.4, -7.3, -10.4, -10.4, -7.1, -7.2, -7.0 kcal/mol.
Conclusion: From the present study, it was concluded that the compounds used have a potential to be used as inhibitor of Covid 19 Mpro. However, these compounds need to be further optimized, and evaluate pharmacologically, in vivo, in vitro so that it could be used to treat COVID-19 and serve as a lead in the future for development of more effective natural antivirals against COVID-19.
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