Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.

ABSTRACT: Tuberculosis (TB) has become the biggest threat to human society because of the rapid rise in resistance to the causative bacteria Mycobacterium tuberculosis (MTB) against the available anti-tubercular drugs. There is an urgent need to design new multi-targeted anti-tubercular agents to overcome the resistance species of MTB through computational design tools. With this aim in mind, we performed a combination of atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR), six-point pharmacophore (AHHRRR), and molecular docking analysis on a series of fifty-eight anti-tubercular agents. The created QSAR model had a R² value of 0.9521, a Q² value of 0.8589, and a Pearson r-factor of 0.8988, all of which are statistically significant. This means t

SUBMITTER: Panigrahi D 

PROVIDER: S-EPMC11827359 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature