Molecular Docking Interaction of Mycobacterium Tuberculosis Enoyl-Acp-Reductase Enzyme with Delamaind

Abstract

One of the eldest human diseases is tuberculosis (TB), for which there is molecular evidence dating back more than 17,000 years. Unfortunately, TB is still one of the top 10 infectious diseases that kill people worldwide, second only to HIV, despite advances in detection and treatment. The World Health Organization (WHO) claims that TB is an international pandemic. It is the main cause of death for those with HIV. In India, the fight against TB has largely been divided into three eras throughout its history: the early era, 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 current era, when an ongoing WHO-assisted TB control programme is in place. Today's DOTS in India. A new anti-tuberculosis (TB) medication called delamanid, a nitroimidazo-oxazole derivative, has strong in-vitro and in- vivo antitubercular action against drug-susceptible and -resistant strains of Mycobacterium tuberculosis. With intention to propose the most probable mechanism of action of delamanid the docking based computational analysis has been performed against enyl ACP reductase (InhA) as targeted protein. The molecular docking of delamanid with enyl ACP reductase (InhA) showed binding energy (Kcal/mol) -10.86 having molecular interaction Lys165, Ala198, Phe149, Pro193, Met199, Glu219, Pro156, Met103 & Gly96. The concluding consequences of the existing research found out that the chosen molecule highly bounded with InhA thereby inhibiting the mycobacterial cell wall synthesis.