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J Enzyme Inhib Med Chem. 2014 Aug;29(4):547-54. doi: 10.3109/14756366.2013.823958. Epub 2013 Oct 3.

Identification and structure-activity relationship study of carvacrol derivatives as Mycobacterium tuberculosis chorismate mutase inhibitors.

Author information

1
Department of Pharmacy, Birla Institute of Technology & Science-Pilani, Hyderabad , Andhra Pradesh , India.

Abstract

In the present study, we identified carvacrol, a major phenolic component of oregano oil as a novel small molecule inhibitor of Mycobacterium tuberculosis (MTB) chorismate mutase (CM) enzyme with IC50 of 1.06 ± 0.4 µM. Virtual screening of the BITS-Pilani in-house database using the crystal structure of the MTB CM bound transition state intermediate (PDB: 2FP2) as framework identified carvacrol as a potential lead. Further various carvacrol derivatives were evaluated in vitro for their ability to inhibit MTB CM enzyme, whole cell MTB and cytotoxicity as steps toward the derivation of structure-activity relationships (SAR) and lead optimization.

KEYWORDS:

Carvacrol; Mycobacterium tuberculosis; chorismate mutase

PMID:
24090423
DOI:
10.3109/14756366.2013.823958
[Indexed for MEDLINE]

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