Virtual Screening Technique to Identify Inhibitors of Mycobacterium tuberculosis Rv3032 Protein Involved in MGLP Biosynthesis

Objective: Tuberculosis (TB) is a contagious disease caused by Mycobacterium tuberculosis, that poses a threat to the international scientific community. According to the WHO, 2022 report, an estimated 1.6 million people died from tuberculosis and 10.6 million have been diagnosed. In the present study, the target protein is Rv3032 protein, which belongs to the Glycosyl transferase group 1 family and is involved in the biosynthesis of the methyl glucosyl lipopolysaccharide (MGLP). Methods: The 3D structural features of the target protein were identified using computational techniques, including model building, active site prediction, and structural evaluation. Virtual screening studies were conducted at the active site using Bionet and Rare chemical ligand databases to identify the drug-like compounds. Results and Discussion: 67 ligands were selected as lead molecules based on the highest glide scores and glide energies. Out of which 6 ligands were studied, in which Carboxylate, amino, and carboxamide groups were common pharmacophore groups present in the A1 to A6 docked complexes have common binding with the ARG224, LYS229, and GLU311 amino acid residues. Conclusions: ADME parameters were found in the permissible range proving the lead-like properties of the resultant ligand molecules.