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Discovery of Schaeffer’s Acid Analogues as Lead Structures of Mycobacterium tuberculosis Type II Dehydroquinase Using a Rational Drug Design Approach
Author(s) -
Schmidt Marco F.,
Korb Oliver,
Howard Nigel I.,
Dias Marcio V. B.,
Blundell Tom L.,
Abell Chris
Publication year - 2013
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201200508
Subject(s) - rational design , mycobacterium tuberculosis , docking (animal) , shikimate pathway , lead compound , stereochemistry , drug discovery , chemistry , ligand efficiency , tuberculosis , drug design , computational biology , combinatorial chemistry , biochemistry , ligand (biochemistry) , enzyme , biology , genetics , aromatic amino acids , medicine , in vitro , receptor , nursing , pathology
Rational ligand design: Schaeffer′s acid analogues were identified as novel inhibitors of M. tuberculosis type II dehydroquinase, a key enzyme of the shikimate pathway. Their likely binding mode was predicted using a combination of ensemble docking and flexible active site residues. Potentially, this scaffold could provide a good starting point for the design of antitubercular agents.