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 Modified |
Checkout Status |
NTIS |
PB90-111576 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
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.) |
Supplementary Notes |
Pub. in Molecular Pharmacology, v34 p218-222 1988. Sponsored by Health Effects Research Lab., Research Triangle Park, NC. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: Computer-Automated Structure Evaluation (CASE) of Flavonoids and Other Structurally Related Compounds as Glyoxalase I Enzyme Inhibitors. |
Category Codes |
57Y |
NTIS Prices |
PC A02/MF A01 |
Primary Description |
600/10 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
935218808 |
Origin |
NTIS |
Type |
CAT |