Evaluation of Novel Quinoline-Thiadiazol Derivatives as Potent Anti-Tubercular Agents Through Docking Simulation Techniques

Abstract

The Chemistry of Heterocyclic compounds has been an interesting field of study for a long time. The Quinoline - thiadiazol heterocyclic nucleus founds an important class for new drug development. Molecular Docking study is a key tool in Computer Aided Drug Designing. The main objective of this work is to perform preliminary docking screening using SAR studies, OSIRIS molecular property explorer, PASS prediction Activity spectra, and Rule of Five. This study is also an attempt to explore the Anti-Microbial activity of proposed Quinoline - thiadiazol derivatives by Molecular docking with ATP Synthase (PDB ID 7GJ4) via PYRX Autodock Vina wizard. This study also comprises of synthesis and characterization of the proposed Quinoline - thiadiazol derivatives and performed invitro anti-tubercular activity. Compound P1(E)-2-((5-(2-methyl-2,3-dihydroquinolin-4-yl)-1,3,4-thiadiazol-2-ylimino) methyl) phenol), had a significantly higher binding energy of -8.2 kcal/Mol and lowest RMSD value as compared to standard (Isoniazid), Compound P1 showed Vander Waals’ interaction with Asp, Tyr, Phe and Ala