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  • Title: Identification and structure-activity relationship study of carvacrol derivatives as Mycobacterium tuberculosis chorismate mutase inhibitors.
    Author: Alokam R, Jeankumar VU, Sridevi JP, Matikonda SS, Peddi S, Alvala M, Yogeeswari P, Sriram D.
    Journal: J Enzyme Inhib Med Chem; 2014 Aug; 29(4):547-54. PubMed ID: 24090423.
    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.
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