A molecular dynamics simulations analysis of repurposing drugs for Marburg Virus using bioinformatics methods

Abstract

A number of multidisciplinary methods have piqued the interest of researchers as a means to accelerate and lower the cost of medication creation. The goal of this study is to identify target proteins and select a lead drug against Marburg Virus. We identify envelop glycoprotein after literature review (UniProt ID: P35253). The 3D structure was predicted using I-TASSER. We looked for a potent inhibitor in the FDA-approved database. For docking, AutoDock Vina used through Pyrx. The compound-target protein binding interactions were tested using BIOVIA Discovery Studio. The stability of protein and inhibitor complexes in a physiological setting was investigated using Desmond's Molecular Dynamics Simulation (MD simulation). According to our findings, we repurpose the FDA-approved drugs ZINC000012503187 and ZINC000096006020, which reduce the action of the virus. The scientific community will gain from this finding, which might create new medicine. The novel repurposed chemicals were promising inhibitors with increased efficacy and fewer side effects.