In silico identification and biochemical characterization of novel inhibitors of NQO1

Karen A. Nolan, David J. Timson, Ian J. Stratford, Richard A. Bryce

Research output: Contribution to journalArticlepeer-review

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 IC50 of 0.7 μM. 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.

Original languageEnglish
Pages (from-to)6246-6254
Number of pages9
JournalBioorganic and Medicinal Chemistry Letters
Volume16
Issue number24
DOIs
Publication statusPublished - 15 Dec 2006

Keywords

  • Docking
  • Inhibitors
  • NQO1
  • Rational drug design
  • Scoring functions
  • Virtual screening

Fingerprint

Dive into the research topics of 'In silico identification and biochemical characterization of novel inhibitors of NQO1'. Together they form a unique fingerprint.

Cite this