Identification of potential inhibitor targeting enoyl-acyl carrier protein reductase (InhA) in Mycobacterium tuberculosis: a computational approach.

ABSTRACT: The explosive global spreading of multidrug resistant Mycobacterium tuberculosis (Mtb) has provoked an urgent need to discover novel anti-TB agents. Enoyl-acyl carrier protein reductase from Mtb is a well-known and thoroughly studied target for anti-tuberculosis therapy. In the present analysis, virtual screening techniques performed from Drug bank database by utilizing INH-NAD adduct as query for the discovery of potent anti-TB agents. About 100 molecules sharing similar scaffold with INH-NAD adduct were analyzed for their binding effectiveness. The initial screening based on number of rotatable bonds gave 42 hit molecules. Subsequently, physiochemical properties such as toxicity, solubility, drug-likeness and drug score were analyzed for the filtered set of compounds. Final data reductio

SUBMITTER: Shanthi V 

PROVIDER: S-EPMC4026456 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature