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IDENTIFICATION OF NOVEL AND POTENT INHIBITORS AGAINST INHA REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS THROUGH A LIGAND-BASED VIRTUAL SCREENING APPROACH

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Author(s): Uday Chandra Kumar

Journal: International Journal of Pharmaceutical Research and Development
ISSN 0974-9446

Volume: 2;
Issue: 12;
Start page: 19;
Date: 2011;
Original page

Keywords: Inha reductase | Mycobacterium tuberculosis | Ligand-Based Virtual Screening

ABSTRACT
InhA, the enoyl reductase from Mycobacterium tuberculosis and a member of the short-chain dehydrogenase/reductase (SDR) family, catalyzes the NADH-dependent reduction of long chain trans-2-enoyl-ACP fatty acids in the type II fatty acid biosynthesis pathway of M. tuberculosis. In the current study, we have generated shape and rocs based query for highly active compounds of INHA (oxopyrrolidine derivative), which is complexed with (PDB: 2H7M). Generated query was validated for goodness of hits and the predictive power of the query was determined. This query was further used for virtual screening. The top 10% screening hits were analyzed and docked. Based on the protein ligand interactions few final hits were selected for enzymatic screening studies.
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