Literature DB >> 17011189

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

Karen A Nolan1, David J Timson, Ian J Stratford, Richard A Bryce.   

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.

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Year:  2006        PMID： 17011189     DOI： 10.1016/j.bmcl.2006.09.015

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  7 in total

1.  Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates?

Authors:  Pawel Mazur; Tomasz Magdziarz; Andrzej Bak; Zdzislaw Chilmonczyk; Teresa Kasprzycka-Guttman; Irena Misiewicz-Krzemińska; Katarzyna Skupińska; Jaroslaw Polanski
Journal:  J Mol Model       Date:  2009-12-22       Impact factor: 1.810

2.  In silico screening reveals structurally diverse, nanomolar inhibitors of NQO2 that are functionally active in cells and can modulate NF-κB signaling.

Authors:  Karen A Nolan; Mark S Dunstan; Mary C Caraher; Katherine A Scott; David Leys; Ian J Stratford
Journal:  Mol Cancer Ther       Date:  2011-11-16       Impact factor: 6.261

3.  Antimelanoma activity of the redox dye DCPIP (2,6-dichlorophenolindophenol) is antagonized by NQO1.

Authors:  Christopher M Cabello; Warner B Bair; Alexandra S Bause; Georg T Wondrak
Journal:  Biochem Pharmacol       Date:  2009-04-24       Impact factor: 5.858

4.  Human NAD(P)H:quinone oxidoreductase type I (hNQO1) activation of quinone propionic acid trigger groups.

Authors:  Maria F Mendoza; Nicole M Hollabaugh; Suraj U Hettiarachchi; Robin L McCarley
Journal:  Biochemistry       Date:  2012-09-28       Impact factor: 3.162

5.  Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators.

Authors:  Tomasz Magdziarz; Pawel Mazur; Jaroslaw Polanski
Journal:  J Mol Model       Date:  2008-10-21       Impact factor: 1.810

Review 6.  NAD(P)H quinone oxidoreductase (NQO1): an enzyme which needs just enough mobility, in just the right places.

Authors:  Angel L Pey; Clare F Megarity; David J Timson
Journal:  Biosci Rep       Date:  2019-01-03       Impact factor: 3.840

7.  Cancer-associated variants of human NQO1: impacts on inhibitor binding and cooperativity.

Authors:  Clare F Megarity; David J Timson
Journal:  Biosci Rep       Date:  2019-09-06       Impact factor: 3.840
  7 in total

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