In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2)

Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6. doi: 10.1016/j.bmcl.2010.10.070. Epub 2010 Oct 21.


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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Computer Simulation
  • Databases, Factual
  • Enzyme Inhibitors / chemical synthesis
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology
  • Humans
  • NAD(P)H Dehydrogenase (Quinone) / antagonists & inhibitors
  • NAD(P)H Dehydrogenase (Quinone) / metabolism
  • Protein Structure, Tertiary
  • Quinone Reductases / antagonists & inhibitors*
  • Quinone Reductases / metabolism


  • Enzyme Inhibitors
  • NAD(P)H Dehydrogenase (Quinone)
  • NQO1 protein, human
  • NRH - quinone oxidoreductase2
  • Quinone Reductases