title: Discovery of Schaeffer's acid analogues as lead structures of mycobacterium tuberculosis type II dehydroquinase using a rational drug design approach.
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.
authors.affiliation: University Chemical Laboratory, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, United Kingdom.
authors.forename: Marco F
authors.initials: MF
authors.lastname: Schmidt
authors.forename: Oliver
authors.initials: O
authors.lastname: Korb
authors.forename: Nigel I
authors.initials: NI
authors.lastname: Howard
authors.forename: Marcio V B
authors.initials: MV
authors.lastname: Dias
authors.forename: Tom L
authors.initials: TL
authors.lastname: Blundell
authors.forename: Chris
authors.initials: C
authors.lastname: Abell
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology*; D020134:Catalytic Domain; D015195:Drug Design; D006801:Humans; D006836:Hydro-Lyases / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D009169:Mycobacterium tuberculosis / Q000187:drug effects / Q000201:enzymology*; D012765:Shikimic Acid / Q000378:metabolism; D013329:Structure-Activity Relationship; D014376:Tuberculosis / Q000188:drug therapy
chemical_list: D000995:Antitubercular Agents; D012765:Shikimic Acid; D006836:Hydro-Lyases; C020000:3-dehydroquinate dehydratase