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D-Sai Riyo (Drug Repurposing): An Insilico Study to Validate the Efficacy of Marine and Other Synthetic Drugs against SARS-CoV-2 Main Protease

Shahanas Naisam, Aswin Mohan, Gayathri SS, Sidharth Selvin, Nidhin Sreekumar

The outbreak of COVID-19 affects millions of people across the world. Challenges and burdens were faced in the healthcare system due to the absence of effective antiviral drugs. Herein, we attempted the repurposing of the FDA approved antiviral drugs from both synthetic and marine sources against the SARS-CoV-2 Main protease (Mpro). Interrupting the enzymatic activity of Mpro is a feasible approach for drug development against the virus as it plays an integral role in the life cycle of the virus by its involvement in viral replication and infection. This study attempts to identify a potentially interacting drug molecule against Mpro by molecular interaction analysis and validation. The efficacy of the antiviral drug molecules from synthetic and marine sources was compared using multiple docking software. The interaction was found to be stable after MD simulation and MM-PBSA analysis. Pseudopterosin A and Simeprevir show a noticeable binding affinity of -7.9 kcal/mol and -8 kcal/mol respectively. The stable interaction after MD simulation and better binding free energy indicates the significant potency of the molecules to bind the active site of SARS-Cov-2 Mpro. The study demands further clinical validation of the resultant drug molecule to act against the virus