Abstract
The Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has disseminated worldwide, decimating millions of people. The number of illnesses and deaths will rise exponentially since there are no viable medications. Especially, with the complex mutations spreading worldwide, the design and development of effective drugs are much needed. Herein, to understand the molecular interactions and mode of binding, 100 natural compounds were tested against Main protease (Mpro), Receptor Binding Domain (RBD) of SARS-CoV-2, and human Angiotensin-converting enzyme 2 (hACE2) using molecular docking. Molecular dynamics simulations were conducted for a period of 100 ns for the best 3 compounds with each target to validate the stability of the complexes. RMSD, RMSF, and Rg analyses were performed to determine the structure and stability of protein-ligand complexes. Further, binding free energy calculations were performed using MM/PBSA approach to identify the effective antiviral agents. Our results will render the potent inhibitors of SARS-Cov-2.
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