Discovery of Schaeffer’s Acid Analogues as Lead Structures of  Mycobacterium tuberculosis  Type II Dehydroquinase Using a Rational Drug Design Approach | Zendy

Schmidt Marco F. | Zendy; Korb Oliver | Zendy; Howard Nigel I. | Zendy; Dias Marcio V. B. | Zendy; Blundell Tom L. | Zendy; Abell Chris | Zendy

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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.

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