Computational Studies to Explore Plant-based Inhibitors for Enoyl- (Acyl Carrier Protein)- Reductase (InhA) of Mycobacterium tuberculosis

Aims: A computational approach has been adopted to find therapeutically potent herbal compounds with anti-TB properties. Background: The second largest cause of death globally is Mycobacterium tuberculosis. Considering that the BCG vaccine is only marginally effective. This study has focused on enoyl- (acyl carrier protein)- reductase (InhA), one of the important enzymes in M. tuberculosis's type II fatty acid (mycolic acid synthesis) biosynthesis pathway. Bioinformatics-based tools have been used to explore therapeutically sound phytocompounds against InhA. Objective: To conduct an insightful study using bioinformatics-based tools to explore phytocompounds originating from different medicinal plants which would act as potent inhibitors of enoyl - (acyl carrier protein)- reductase (InhA) to obstruct the growth of M. tuberculosis. Method: Molecular docking (using EasyDockVina) has been used for screening the 150 phytocompounds against Enoyl - (acyl carrier protein)- reductase (InhA). AMDET analysis was performed using DruLito and protox II to test the drug-likeness properties of phytocompounds. Result: From the results of molecular docking and two-dimensional interaction, it is concluded that Licoflavone B, Tembaterine, Colubrine and Shinpterocarpin are the potent inhibitors of InhA. Conclusion: According to this study, Licoflavone B, Tembaterine, Columbin, and Shinpterocarpin have positively passed AMDET screening and have high docking scores. These phytocompounds can be considered safe drug candidates against InhA of Mycobacterium tuberculosis.