Drug repurposing of FDA-approved anti-viral drugs via computational screening against novel 6M03 SARS-COVID-19.

Abstract

The COVID-19 pandemic has been recognized as severe acute respiratory syndrome, one of the worst anddisastrous infectious diseases in human history. Until now, there is no cure to this contagious infection althoughsome multinational pharmaceutical companies have synthesized the vaccines and injecting them into humans, buta drug treatment regimen is yet to come. Among the multiple areas of SARS-CoV-2 that can be targeted, protease protein has significant values due to itsessential role in viral replication and life. The repurposing of FDA-approved drugs for the treatment of COVID-19has been a critical strategy during the pandemic due to the urgency of effective therapies. The novelty in this workrefers to the innovative use of existing drugs with greater safety, speed, cost-effectiveness, broad availability, anddiversity in the mechanism of action that have been approved and developed for other medical conditions. In this research work, we have engaged drug reprofiling or drug repurposing to recognize possible inhibitors ofprotease protein 6M03 in an instantaneous approach through computational docking studies. We screened 16 FDA-approved anti-viral drugs that were known for different viral infections to be tested againstthis contagious novel strain. Through these reprofiling studies, we come up with 5 drugs, namely, Delavirdine,Fosamprenavir, Imiquimod, Stavudine, and Zanamivir, showing excellent results with the negative binding energiesin Kcal/mol as - 8.5, - 7.0, - 6.8, - 6.8, and - 6.6, respectively, in the best binding posture. In silico studies allowedus to demonstrate the potential role of these drugs against COVID-19. In our study, we also observed the nucleotide sequence of protease protein consisting of 316 amino acid residuesand the influence of these pronouncing drugs over these sequences. The outcome of this research work providesresearchers with a track record for carrying out further investigational procedures by applying docking simulationsand in vitro and in vivo experimentation with these reprofile drugs so that a better drug can be formulated againstcoronavirus.