In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations

The findings of the current study reported novel peptide inhibitors based on peptides repurposing strategy. A previously reported peptide for SARS-CoV was used and more potent peptides are generated using molecular modelling and biosimulation approaches, which yielded four novel peptides that interact and binds strongly with 3CLpro (main protease) from SARS-CoV-2 than the native peptide(ATLQAIAS). Our analysis strongly suggests the experimental and clinical validation of these peptides to curtail the recent corona outbreak.