Format

Send to

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

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

Author information

1
School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Oxford Road Manchester M13 9PL, UK.

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.

PMID:
17011189
DOI:
10.1016/j.bmcl.2006.09.015
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for Elsevier Science
Loading ...
Support Center