In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2)

Karen A. Nolan, Mary C. Caraher, Matthew P. Humphries, Hoda Abdel Aal Bettley, Richard A. Bryce, Ian J. Stratford

    Research output: Contribution to journalArticlepeer-review

    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. © 2010 Elsevier Ltd. All rights reserved.
    Original languageEnglish
    Pages (from-to)7331-7336
    Number of pages5
    JournalBioorganic and Medicinal Chemistry Letters
    Volume20
    Issue number24
    DOIs
    Publication statusPublished - 15 Dec 2010

    Keywords

    • Inhibitors
    • Molecular modeling
    • NQO1
    • NQO2
    • Virtual screening

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