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3D-QSAR Selectivity Analysis of 1-Adamantyl-3-Heteroaryl Urea Analogs as Potent Inhibitors of Mycobacterium tuberculosis.

Abstract：

:A 3D-QSAR selectivity analysis of 53 adamantyl heteroaryl urea derivatives active against M. tuberculosis is reported. These analogs inhibit Mycobacterial Membrane Protein Large 3 (MmpL3), a proposed transporter for cell wall mycolic acids. However, these analogs also exhibit affinity towards human soluble epoxide hydrolase (sEH) enzyme, making them pharmacologically undesirable. Thus, COMFA and CoMSIA selective studies viz ligand and receptor-based alignment has been described to evaluate key pharmacophoric structural features that may possibly play a crucial role for selective inhibition. This hypothesis was experimentally validated and successfully tested on four novel adamantyl urea based derivatives with known biological activity. Therefore, this approach may pave way to novel specific inhibitors in tuberculosis drug discovery process.

journal_name

Curr Comput Aided Drug Des

journal_title

Current computer-aided drug design

authors

Wadhwa P,Bagchi S,Sharma A

doi

10.2174/1573409911666150803154114

subject

Has Abstract

pub_date

2015-01-01 00:00:00

pages

164-83

issue

2

eissn

1573-4099

issn

1875-6697

pii

CCADD-EPUB-69301

journal_volume

11

pub_type

杂志文章

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