Mechanistic Insight Flavonoids against Enoyl-ACP-Reductase for Effective Management of Mycobacterium Tuberculosis: In-Silico Validation
Background:Molecular evidence for tuberculosis (TB), one of the oldest human diseases, dates back more than 17,000 years. Despite improvements in identification and treatment, TB is remains one of the top 10 infectious diseases that kill people globally, second only to HIV. According to the World Health Organization (WHO), tuberculosis is a global pandemic. For people with HIV, it is the major cause of death. In India, the fight against TB has largely been divided into three historical periods: the early period, before the development of x-ray and chemotherapy; the post-independence era, when national TB control programmes were started and put into place; and the present period, when an ongoing WHO-assisted TB control programme is in place.
Method:In the current study, a molecular docking technique was used to try and identify enoyl ACP reductase (InhA) protein inhibitors. A grid-based docking strategy was used to determine the binding using the Auto Dock software. Merck Molecular Force Field was used to build the 2D structures of compounds, convert them to 3D, and then energetically reduce them up to arms gradient of 0.01. (MMFF).
Result: The molecular docking of baicalein, pectolinarin, myricetin, and hispidulin with enoyl ACP reductase (InhA) showed binding energy (Kcal/mol) -6.31, -6.12, -5.95 & -7.06 respectively.
Conclusion: Thefinal results of the existing research found out that the chosen molecule highlybounded with InhA thereby inhibiting the mycobacterial cell wall synthesis.
Key words: Mycobacterium tuberculosis, baicalein, pectolinarin, myricetin, hispidulin, Enyl ACP reductase (InhA) & molecular docking.
