期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 20, 期 24, 页码 7331-7336出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2010.10.070
关键词
NQO2; NQO1; Virtual screening; Molecular modeling; Inhibitors
资金
- MRC [G0500366]
- AICR
- MRC [G0500366] Funding Source: UKRI
- Medical Research Council [G0500366] Funding Source: researchfish
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. (C) 2010 Elsevier Ltd. All rights reserved.
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