Bedaquiline-a potential inhibitor of COVID-19 main protease based on molecular docking

Abstract

A new coronavirus (CoV) identified as COVID-19 virus is the etiological agent responsible for the 2019-2020 viral pneumonia outbreak that commenced in Wuhan. Currently there is no targeted therapeutics and effective treatment options remain very limited. Here, we have studied the virtual interaction between COVID-19 protease (PDB ID: 6LU7) and commercially available drug molecules by molecular docking using Autodock 4.2. The commercially available drug molecules are selected by ligand-based pharmacophore search using PharmaGist web server considering tideglusib as lead molecule. The drug molecule Bedaquiline was identified as potential inhibitor COVID-19 Mpro (PDB ID: 6LU7) which shows higher binding affinity (-9.06 kcal/mol) than the lead tideglusib(-8.48 kcal/mol). However, these data need further in vitro and in vivo evaluation to repurpose the bedaquiline against 2019-nCoV. We propose that this drug can be used as therapeutic agents/biomarker in this case.