Docking Studies of N-alkylated Indole Derivatives with Mycobacterium Enoyl Acyl Carrier Protein Reductase (Inh A) as Potent Antitubercular Agents

The worrisome rise in multi and extensively drug-resistant Mycobacterium tuberculosis strains has prompted researchers to look for new, more effective, safer treatments. A variety of N-alkylated indole derivatives were docked against the InhA enzyme achieve this goal. In present study, flexible Ligand docking simulations performed on 88 new compounds protein with PDB ID-4TZK by using Glide module. All docks are considered as well all them bound binding domain InhA. was identified through an silico investigation a possible molecular target derivatives. This work sought identify inhibitors Enoyl-ACP reductase (InhA), which regulates formation cell wall mycobacterium, methods. Most show good score compare INH reference drug. Compound (E)-1-(4-bromo-2-hydroxyphenyl)-3-(1-butyl-1H-indol-3-yl) prop-2-en-1-one (S1R8) showed highest GLIDE (-10.45), (S1R16-10.41), (S1R22-10.17) (SIR24-10.10) compared (-7.15). presence oxygen group ring hydrogen bond interactions NAD Tyr158 residues. Results obtained valuable synthesis therefore biological screening promising hits.