Computational Identification of Methionyl-tRNA-Synthetase Inhibitors for Brucella melitensis: A Hybrid of Ligand-based Classic 3-Point Pharmacophore Screening and Structure Cavity Guided Blind Docking Approach

Abstract

This study employs a hybrid computational approach to identify potential methionyl-tRNA synthetase inhibitors for Brucella melitensis. Utilizing ligand-based pharmacophore screening and structure-based blind docking, we selected a lead compound, CHEMBL349379, from the ChEMBL 2D database. Docking simulations revealed high binding affinity and favorable interactions. Lead optimization using ADMETlab 2.0 demonstrated promising drug-like properties, but a detailed toxicity analysis highlighted concerns. Experimental validation is needed to confirm inhibitory potential and address toxicity issues. This approach streamlines the identification of potential therapeutic agents for B. melitensis treatment.