Discovery of Schaeffer’s Acid Analogues as Lead Structures ofMycobacterium tuberculosisType II Dehydroquinase Using a Rational Drug Design Approach
Journal article published in 2012 by
Marco F. Schmidt,
Oliver Korb,
Nigel I. Howard,
Marcio V. B. Dias 
,
Tom L. Blundell,
Chris Abell
,
Tom L. Blundell,
Chris Abell
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Abstract
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.