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Abstract
Vanillin and its structural analogues have drawn interest among natural and semi-synthetic small molecules because of their wide range of biological activities, low toxicity, and ease of chemical modification. As a result, we chose different Vanillin derivatives (V1-V4) based on their ability to bind to the glutamate racemase (MurI) target enzyme. Molecular docking software AutoDock Vina were used to investigate the inhibitory potential of vanillin- derivatives (V1-V4). According to the investigation of the molecular docking research, the compounds (V1-V4) show encouraging binding interactions with glutamate racemase (MurI) target enzyme, with favourable binding energies ranging from -8.68 kcal/mol to -9.94 kcal/mol. These inhibitor compounds are excellent prospects for the development of new treatments due to their large binding energies, which show that they can successfully change the activity of the Mycobacterium enzyme. Potent Mycobacterium inhibitors with improved efficacy and fewer side effects may be created with additional research and testing of these drugs. The results show that substances based on vanillin have better inhibitory activity against particular enzymes glutamate racemase (MurI)