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Elsevier, Bioorganic and Medicinal Chemistry, 2(18), p. 696-706, 2010

DOI: 10.1016/j.bmc.2009.11.059

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‘Triazoloacridin-6-ones as novel inhibitors of the quinone oxidoreductases NQO1 and NQO2’

Journal article published in 2010 by Karen A.; Humphries M. P.; Barnes J.; Doncaster J. R.; Caraher M. C.; Tirelli N.; Bryce R. A.; Whitehead R. C.; Stratford I. J.; Nolan, Matthew P. Humphries ORCID, John Barnes, Jeremy R. Doncaster, Mary C. Caraher, Nicola Tirelli, Richard A. Bryce, Roger C. Whitehead, Ian J. Stratford, Mp Humphries J Barnes JR Doncaster MC Caraher N Tirelli RA Bryce RC Whitehead IJ Stratford Ka Nolan
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

A range of triazoloacridin-6-ones functionalized at C5 and C8 have been synthesized and evaluated for ability to inhibit NQO1 and NQO2. The compounds were computationally docked into the active site of NQO1 and NQO2, and calculated binding affinities were compared with IC(50) values for enzyme inhibition. Excellent correlation coefficients were demonstrated suggesting a predictive QSAR model for this series of structurally similar analogues. From this we have identified some of these triazoloacridin-6-ones to be the most potent NQO2 inhibitors so far reported.