In this research, computer aided molecular design approaches were applied to investigate and optimization of novel drug targets due to high potential. Enoyl-ACP reductase (InhA) of Mycobacterium tuberculosis, has been shown to be the primary target of the isoniazid. The isoniazid resistance arises from the mutations of InhA. The developing new and more potent antituberculosis agents, which are selected the heteroaryl benzamide derivative as potential antituberculosis agents active against Mycobacterium tuberculosis InhA. Molecular docking calculations, molecular dynamics (MD) simulations and three dimensional quantitative structure activity relationships (3D-QSAR) were applied to elucidate the important information of InhA inhibitors. Therefore, the important information from this studies were applied to understand the binding mode of inhibitors in binding pocket, the crucial interactions of inhibitors in binding pocket and the structure requirements of heteroaryl benzamide derivatives as InhA inhibitors provided guidelines for the design of new and more potent InhA inhibitors.
