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

The increasing demand for accelerated and cost-effective drug discovery has prompted researchers to adopt computational approaches, leading this study to focus on repurposing FDA-approved drugs as potential inhibitors against Marburg virus (MARV) by targeting its envelop glycoprotein (UniProt ID: P35253), whose 3D structure was predicted using I-TASSER. Virtual screening of FDA-approved compounds via PyRx and AutoDock Vina identified ZINC000012503187 and ZINC000096006020 as top candidates, with binding interactions analyzed in BIOVIA Discovery Studio and complex stability assessed through Desmond MD simulations. These compounds exhibited strong binding affinity and antiviral potential, suggesting their repurposing as effective MARV inhibitors with minimal side effects, though further experimental validation is necessary to confirm their therapeutic efficacy.