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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Binding Sites
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Computer Simulation
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Databases, Factual
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Enzyme Inhibitors / chemical synthesis
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Enzyme Inhibitors / chemistry*
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Enzyme Inhibitors / pharmacology
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Humans
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NAD(P)H Dehydrogenase (Quinone) / antagonists & inhibitors
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NAD(P)H Dehydrogenase (Quinone) / metabolism
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Protein Structure, Tertiary
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Quinone Reductases / antagonists & inhibitors*
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Quinone Reductases / metabolism
Substances
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Enzyme Inhibitors
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NAD(P)H Dehydrogenase (Quinone)
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NQO1 protein, human
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NRH - quinone oxidoreductase2
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Quinone Reductases