MOLECULAR DOCKING INVESTIGATION OF VANILLIN-SCHIFF BASES AS A ARABINOSYLTRANSFERASE-C INHIBITORS

Abstract

Based on their biological pharmacophore activity, schiff bases are potent. As a result, we chose different Schiff bases SB1–SB4 based on vanillin for their ability to bind to the MTB Arabinosyltransferase- C target enzyme. Molecular docking software AutoDock vina in the protein's Ligand Binding site pocket, Avogadro, Gaussian09 software, B3LYP theory, and 6-31g basis were used to investigate the inhibitory potential of a subset of vanillin-based Schiff bases, SB1-SB4. According to the findings of the molecular docking research, the compounds SB1–SB4 show encouraging binding interactions with Arabinosyltransferase-C, with favourable binding energies ranging from -8.46 kcal/mol to -8.85 kcal/mol. Because of their significant binding energies, which indicate that they can effectively alter the activity of the Mycobacterium enzyme, these inhibitor chemicals are great candidates for the creation of novel therapeutics. With more investigation and testing of these medications, potent Mycobacterium inhibitors with enhanced effectiveness and fewer adverse effects might be developed. According to the findings, compounds based on vanillin-based Schiff bases exhibit superior inhibitory efficacy against specific enzymes Arabinosyltransferase-C