DRUG REPURPOSING OF A POTENTIAL INHIBITOR FOR COVID-19 3CL USING MOLECULAR DOCKING

Abstract

Repurposing of a drug refers to the process of discovering effective therapeutic compounds from a collection of already existing molecules. Recent technological advancements and the availability of extensive and dependable databases of omics have opened up numerous possibilities for identifying drugs through the process of drug repurposing. The swift emergence of COVID-19 is driven by a new strain of coronavirus called SARS-CoV-2. A critical enzyme in this virus, called 3CL protease (3CL^pro), performs an essential function in viral replication. As no specific or effective drug has been developed against SARS-CoV-2, the 3CL^pro has garnered significant attention as a desirable target for screening of drug for fight SARS-CoV-2. The 3CL^pro is viewed as an appealing target for drug development. The positive-sense single-stranded RNA virus is corona (CoV-2), which led to an immense worldwide mortality toll and continues to infect thousands of individuals daily. The crucial role of the COVID-19 main protease in the virus's propagation necessitates the urgent identification of potential inhibitors to impede its spread. In this article, we employed a computational drug repurposing approach, combining molecular docking and virtual screening techniques, to identify potent inhibitors against the novel coronavirus. Specifically, we focused on screening and analyzing FDA-approved antiviral compounds to discover potential candidates. For this purpose, a wide array of bioinformatics toolslike like Discovery Studio, PyMol, AutoDock-Vina, etc., are utilized. In this research paper, we performed molecular docking techniques using AutoDock Vina to evaluate a set of 30 FDA-approved drugs. Our objective is to find potential inhibitors with therapeutic properties. In this study, cepharanthine (CEP) has shown a higher binding energy of -8.5 kcal/mol. Similarly, to our earlier research on the spike protein and nucleoprotein of coronavirus. CEP exhibited effective outcomes in this investigation. According to the proposed study, the identified compound would be employed as a potent lead for further investigation and development. It would be useful in preventing the spread of COVID-19.