Virtual screening against mycobacterium tuberculosis lipoate protein ligase B (MtbLipB) and in silico ADMET evaluation of top hits

College

College of Science

Department/Unit

Chemistry

Document Type

Article

Source Title

Oriental Journal of Chemistry

Volume

29

Issue

4

First Page

1457

Last Page

1468

Publication Date

2013

Abstract

The emergence of drug resistant strains of Mycobacterium tuberculosis(Mtb) has spurred the search for new therapeutic targets for the development of more efficient anti-tuberculosis drugs. Lipoate protein ligase B (LipB), an enzyme involved in the biosynthesis of the lipoic acid cofactor, is considered as a very promising drug target in M. tuberculosis, since the bacteria has no known substitute enzyme that can take over the role of LipB in its metabolic system. Hence, apharmacophore-based screening, docking, and ADMET evaluation of compounds obtained from the National Cancer Institute (NCI) Database were performed against the MtbLipB enzyme. Consequently,nine compounds with superior binding energies compared to its known inhibitor (decanoic acid) have been identified. Moreover, among these nine compounds, NSC164080 (methyl 2-(2-(((benzyloxy)carbonyl)amino)propanamido)- 3-(4-hydroxyphenyl)propanoate) displayed the most favorable ADMETproperties. The results in this work may pave the way for the development of a novel class of antituberculosis agents.

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Digitial Object Identifier (DOI)

http://dx.doi.org/10.13005/ojc/290423

Disciplines

Medicinal-Pharmaceutical Chemistry

Keywords

Mycobacterium tuberculosis; Antitubercular agents

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