Abstract
The purpose of the work was to identify novel inhibitors of the enzyme NQO2. Using computational molecular modelling, a QSAR (R(2)=0.88) was established, relating inhibitory potency with calculated binding affinity. From this, the imidazoacridin-6-one, NSC660841, was identified as the most potent inhibitor of NQO2 yet reported (IC(50)=6 nM).
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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Acridines / chemistry*
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Acridines / pharmacology
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Acridones / chemistry*
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Acridones / pharmacology
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Binding Sites
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Catalytic Domain
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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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Imidazoles / chemistry*
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Imidazoles / pharmacology
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Quantitative Structure-Activity Relationship
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Quinone Reductases / antagonists & inhibitors*
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Quinone Reductases / metabolism
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Thermodynamics
Substances
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Acridines
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Acridones
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Enzyme Inhibitors
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Imidazoles
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NSC 660841
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NRH - quinone oxidoreductase2
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Quinone Reductases