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RECORD NUMBER: 8 OF 15

OLS Field Name OLS Field Data
Main Title Computer-Automated Structure Evaluation (CASE) of Flavonoids and Other Structurally Related Compounds as Glyoxalase I Enzyme Inhibitors.
Author Klopman, G. ; Dimayuga, M. L. ;
CORP Author Case Western Reserve Univ., Cleveland, OH. Dept. of Chemistry.;Health Effects Research Lab., Research Triangle Park, NC.
Publisher c1988
Year Published 1988
Report Number EPA/600/J-88/408;
Stock Number PB90-111576
Additional Subjects Enzyme inhibitors ; Toxicology ; Tables(Data) ; Reprints ; Computer automated structure evaluation(CASE) ; Flavonoids ; Glyoxalase 1 ; Structure-activity relationship ; Chromones ; Pyrones ; Predictive value of tests
Holdings
Library Call Number Additional Info Location Last
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Status
NTIS  PB90-111576 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 03/10/1990
Collation 7p
Abstract
The Computer-Automated Structure Evaluation (CASE) methodology has been applied to a set of flavonoids and other structurally related compounds tested for glyoxalase 1 enzyme inhibition. CASE identified several structural features believed to be responsible for activity. A total of five fragments were isolated. The most important structural feature is the alpha-hydroxy-alpha, beta-unsaturated carbonyl group attached to a fused ring carbon atom. The fragment tautomerizes into a transition state analog of the substrate of the enzyme. Five tested compounds initially removed from the database were submitted to CASE in the predictive mode. The predictions generally matched the tested values for enzyme inhibition. A set of chromones and phenyl-pyrones, although untested, were also submitted to CASE. CASE predicts that, as a class of compounds, chromones would be more effective inhibitors than phenyl-pyrones. (Copyright (c) by The American Society for Pharmacology and Experimental Therapeutics.)