Potent Inhibitors for SARS-COV-2 Main Protease: An in-Silico Study for
Drug Development
Abstract
The emergent of the new coronavirus (SARS-CoV-2) and consequently the
viral infection that spread widely affecting hundreds of thousands
across the entire world has developed a global health concern.
Coronaviruses infect humans causing highly prevalent diseases. The
current work is an effort to examine commercially available drugs in
order to repurpose them against SARS-CoV-2 by the means of
structure-based in-silico screening. The present study focusses on
testing the repurposing efficacy of the currently used drugs against
SARS-CoV-2 main protease. The main proteases from the coronavirus are
essential for the viral replication and are involved in the polyprotein
cleavage and immune regulation, making them attractive and effective
targets for the development of antiviral drugs. Number of approved
anti-viral drugs were tested as potential SARS-CoV-2 virus inhibitors
using molecular docking analysis by examining the free natural affinity
of the binding ligand to the active-site pocket and catalytic residues
without forcing the docking of ligand to active site. SARS-CoV-2
protease solved structure (6LU7) is targeted by repurposed drugs. The
molecular docking analysis results have shown that the binding of
Remdesivir and Mycophenolic acid acyl glucuronide with the protein drug
target has optimal binding features suggesting further experimental
consideration for their treatment effectiveness.