To Explore Compounds as Tuberculosis Inhibitors-A Combination of Pharmacophore Modelling, Virtual Screening and Molecular Docking Studies

摘要

In the present work, a ligand-based 3D pharmacophore and QSAR approach is used for the selection of potentially active compounds for inhibitory action against the enoyl-ACP-reductase (InhA) from Mycobacterium tuberculosis, followed by molecular modelling, dynamic simulation and binding energy calculation methods. The biological activity of the molecules is measured by logIC_(50) (50% inhibitory concentration). The molecular descriptors are used to build statistical models to predict the biological activity of interest.