- In silico identification and biochemical characterization of novel inhibitors of NQO1.
In silico identification and biochemical characterization of novel inhibitors of NQO1.
Bioorganic & medicinal chemistry letters (2006-10-03)
Karen A Nolan, David J Timson, Ian J Stratford, Richard A Bryce
PMID17011189
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.
MATERIALS