Docking-Based Virtual Screening and Molecular Dynamics Simulations of Quercetin Analogs as Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors of Mycobacterium tuberculosis

The emergence of multidrug-resistant Mycobacterium tuberculosis (MTB) has become a major problem in treating (TB) and shows the need to develop new efficient drugs for better TB control. This study aimed use silico techniques discover potential inhibitors Enoyl-[acyl-carrier-protein] reductase (InhA), which controls mycobacterial cell wall construction. Initially, 391 quercetin analogs present KNApSAck_3D database were selected, filters sequentially applied by docking-based virtual screening. After recategorizing variables (bond energy prediction molecular interaction, including hydrogen bond hydrophobic bond), compounds C00013874, C00006532, C00013887 selected as hit ligands. These showed great contributions, each ligand, 100 ns dynamic simulations performed, binding free was calculated. C00013874 demonstrated greatest capacity InhA enzyme inhibition with ?Gbind = ?148.651 kcal/mol compare NAD (native ligand) presented ?87.570 kcal/mol. data are preliminary studies might be suitable candidate further experimental analysis.