Computational ADMET Profiling and Docking Study of N-Substituted Quinoline Hydrazone Derivatives

Abstract

The Mycobacterium Tuberculosis (MTB) is the cause of tuberculosis, a persistent lung ailment. It is recognized as one of the worst illnesses, and it poses a serious threat to humankind when it coexists with HIV infection. A computational modeling method called molecular docking used to build complexes between interacting molecules. The 2D and 3D potential structures of the derivatives designed using the ChemDraw software. Pymol software used to transform these drawn structures into the PDB format, which was needed for ADMET screening and docking investigations. In ADMET study were carried using the web tools AdmetSAR. Protein data bank (PDB) was used to derive 3D protein structures. This study focuses on investigating the binding mode; interactions against mycobacterial ATP synthaze using virtual screening conducted with AutoDock 4.2. Derivative 4c exhibited strong binding interaction than 4a, 4g, 5c and 5d with target ATP synthaze. The ADMET study shown that all derivatives are promising and safe.