Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

Abstract

The outbreak of the triple mutant strain of severe acute respiratory syndrome coronavirus-2 (SARS-COV-2) was more virulent and pathogenic than its original strain. The viral triple mutant strain of SARS-COV-2 is extremely adaptive and increases penetrability into the host. The triple mutant viral strain was first reported in Brazil and South Africa and then communicated to different countries responsible for the second wave of the coronavirus disease (COVID-19) global pandemic with a high mortality rate. The reported genomic mutations are responsible for the alterations in the viral functional and structural proteins, causing the ineffectiveness of the existing antiviral therapy targeting these proteins. Thus, in current research, molecular docking simulation-based virtual screening of a ligand library consisting of FDA-approved existing drugs followed by molecular dynamics simulation-based validation of leads was performed to develop a potent inhibitor molecule for the triple mutant viral strain SARS-CoV-2. Based on the safety profile, tamibarotene was selected as a safe and effective drug candidate for developing therapy against the triple mutant viral spike protein of SARS-CoV-2.