Quinazoline Derivatives As Enoyl Reductase Inhibitor Targeting Tuberculosis An In-Silico Approach

Abstract

Tuberculosis (TB) is a most important health problem, as regards one-third of the world's people is infected with Mycobacterium tuberculosis, 8 million people live in the country of the active disease, and two million die from it per annum. In the present article, some novel quinazoline derivatives (A and B series) were estimated for their anti-tuberculosis activity by in silico studies. Computational docking studies of the A and B series ligands were executed against tuberculosis (PDB id - 1P44), aiming the enoyl reductase with Autodock Vina (Pyrx). Molecular docking studies were performed with Autodock Vina (Pyrx) and the binding energy of these was compound calculated using the Lamarck's Genetic Algorithm (LGA) method. The results show that many compounds are drastically active against the enoyl reductase enzyme compared to at present used drug Bedaquiline (-9.4 kcal/mol). The outcome of the in silico studies provide brawny evidence for the reflection of valuable ligands in quinazoline derivatives as potential enoyl reductase inhibitors, and compounds A1c, A2b, A2c, A3c, B1c, B2c, B3a, B3b, B3c, B3d, and B3e with significant binding energy can generate significant antitubercular activity for additional development, which can prove their therapeutic potential.