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

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.

Graphical abstractVirtual screening of the NCI Chemical database has revealed that diverse structural scaffolds can bind in the active site of NQO2. Many of these compounds are active in the micromolar range as enzyme inhibitors.Figure optionsDownload full-size imageDownload as PowerPoint slide