title: In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2).
abstract: The NCI chemical database has been screened using in silico docking to identify novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Compounds identified from the screen exhibit a diverse range of scaffolds and inhibitory potencies are generally in the micromolar range. Some of the compounds also have the ability to inhibit NQO1. The modes of binding of the different compounds to the two enzymes are illustrated and discussed.
authors.affiliation: School of Pharmacy and Pharmaceutical Sciences, University of Manchester and Manchester Cancer Research Center, Manchester, UK.
authors.forename: Karen A
authors.initials: KA
authors.lastname: Nolan
authors.forename: Mary C
authors.initials: MC
authors.lastname: Caraher
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Humphries
authors.forename: Hoda Abdel-Aal
authors.initials: HA
authors.lastname: Bettley
authors.forename: Richard A
authors.initials: RA
authors.lastname: Bryce
authors.forename: Ian J
authors.initials: IJ
authors.lastname: Stratford
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D016208:Databases, Factual; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D016660:NAD(P)H Dehydrogenase (Quinone) / Q000037:antagonists & inhibitors / Q000378:metabolism; D017434:Protein Structure, Tertiary; D011808:Quinone Reductases / Q000037:antagonists & inhibitors* / Q000378:metabolism
chemical_list: D004791:Enzyme Inhibitors; D016660:NAD(P)H Dehydrogenase (Quinone); C447479:NQO1 protein, human; C419642:NRH - quinone oxidoreductase2; D011808:Quinone Reductases