Title of article
In silico identification and biochemical characterization of novel inhibitors of NQO1
Author/Authors
Karen A. Nolan، نويسنده , , David J. Timson، نويسنده , , Ian J. Stratford، نويسنده , , Richard A. Bryce، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
9
From page
6246
To page
6254
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.
Keywords
inhibitors , Virtual screening , Docking , Scoring functions , NQO1 , rational drug design
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2006
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
797564
Link To Document