In silico molecular docking studies of di hydro pyrimidinones as MTB thymidylate kinase inhibitors

Abstract

Tuberculosis is the one of the leading cause of death. Efforts are needed to develop new anti-tuberculosis medicines with alternative scaffolds because the current antibiotics are increasingly becoming ineffective against M. tuberculosis. In this study, 21 novel di hydro pyrimidinone derivatives were designed and synthesized to arrive at potentially effective anti-tubercular agents. Molecular docking studies were conducted on Mtb thymidylate kinase of Mycobacterium tuberculosis H37Rv (PDB ID 5NQ5). The enzyme active sites were docked with the title compounds after they were energy-minimized. According to their docking scores and binding energies, the ligands were ordered. The molecular docking results for the title compounds with Mycobacterium TB thymidylate kinase are very promising. Thymidylate kinase appears to be inhibited by 17c and 20c, according to the study.