In silico identification and biochemical characterization of novel inhibitors of NQO1.

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Nolan KA, Timson DJ, Stratford IJ, Bryce RA

In silico identification and biochemical characterization of novel inhibitors of NQO1.

Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54. Epub 2006 Sep 29.

PubMed ID

17011189 [ View in PubMed

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Abstract

From in silico docking and COMPARE analysis, novel inhibitors of human NAD(P)H quinone oxidoreductase (NQO1) have been identified from the NCI compound database, the most potent of which has an observed IC(50) of 0.7muM. The inhibitors exhibit a diverse range of scaffolds. The ability of docking calculations to predict experimentally determined binding affinities for NQO1 is discussed, considering the influence of target flexibility and scoring function.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Dicoumarol	NAD(P)H dehydrogenase [quinone] 1	IC 50 (nM)	450	N/A	N/A	Details