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Communication
Discovery of Schaeffer’s Acid Analogues as Lead Structures of Mycobacterium tuberculosis Type II Dehydroquinase Using a Rational Drug Design Approach
Article first published online: 21 NOV 2012
DOI: 10.1002/cmdc.201200508
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Schmidt, M. F., Korb, O., Howard, N. I., Dias, M. V. B., Blundell, T. L. and Abell, C. (2013), Discovery of Schaeffer’s Acid Analogues as Lead Structures of Mycobacterium tuberculosis Type II Dehydroquinase Using a Rational Drug Design Approach. ChemMedChem, 8: 54–58. doi: 10.1002/cmdc.201200508
Publication History
- Issue published online: 23 DEC 2012
- Article first published online: 21 NOV 2012
- Manuscript Received: 25 SEP 2012
Funded by
- Bill & Melinda Gates Foundation
- European Commission
Keywords:
- antibiotics;
- drug design;
- drug discovery;
- molecular modeling;
- Mycobacterium tuberculosis
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.