Bioorganic & Medicinal Chemistry Letters 2010-12-15

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

Index: Bioorg. Med. Chem. Lett. 20 , 7331-6, (2010)

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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.Copyright © 2010 Elsevier Ltd. All rights reserved.