Screening of Phytoconstituents from Traditional Plants against SARS-CoV-2 using Molecular Docking Approach

ABSTRACT

Background: The emergence of COVID-19 as a fatal viral disease encourages researchers to develop effective and efficient therapeutic agents. The intervention of in silico studies has led to revolu-tionary changes in the conventional method of testing the bioactivity of plant constituents. Objective: The current study deals with the investigation of some traditional immunomodulators of plant origin to combat this ailment. Materials and Methods: A total of 151 phytomolecules of 12 immunomodulatory plants were evaluated for their inhibitory action against the main protease (PDB ID 7D1M) and NSP15 endoribonuclease (PDB ID 6WLC) by structure-based virtual screening. In addition, the promising molecules with ligand effi-ciency of more than-0.3(kcal/mol)/heavy atoms were further predicted for pharmacokinetic properties and druggability using the SwissADME web server, and their toxicity was also evaluated using Protox-II. Results: Myricetin-3-O-arabinofuranoside of cranberry plant was found to be the most potential candidate against both enzymes main protease (–14.2 kcal/mol) and NSP15 endoribonuclease (–12.2 kcal/mol). Conclusion: The promising outcomes of the current study may be implemented in future drug development against coronavirus. The findings also help in the development of lead candidates of plant origin with a better ADMET profile in the future.