Document Detail

Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor.
MedLine Citation:
PMID:  22192589     Owner:  NLM     Status:  MEDLINE    
The release of arachidonic acid, a precursor in the production of prostaglandins and leukotrienes, is achieved by activity of the cytosolic phospholipase A(2)α (cPLA(2)α). Signaling mediated by this class of bioactive lipids, which are collectively referred to as eicosanoids, has numerous effects in physiological and pathological processes. Herein, we report the development of a ligand-based pharmacophore model and pharmacophore-based virtual screening of the National Cancer Institute (NCI) database, leading to the identification of 4-(hexadecyloxy)-3-(2-(hydroxyimino)-3-oxobutanamido)benzoic acid (NSC 119957) as cPLA(2)α inhibitor in cell-free and cell-based in vitro assays.
Stefan M Noha; Bianca Jazzar; Susanne Kuehnl; Judith M Rollinger; Hermann Stuppner; Anja M Schaible; Oliver Werz; Gerhard Wolber; Daniela Schuster
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2011-11-30
Journal Detail:
Title:  Bioorganic & medicinal chemistry letters     Volume:  22     ISSN:  1464-3405     ISO Abbreviation:  Bioorg. Med. Chem. Lett.     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-01-13     Completed Date:  2012-08-24     Revised Date:  2013-06-26    
Medline Journal Info:
Nlm Unique ID:  9107377     Medline TA:  Bioorg Med Chem Lett     Country:  England    
Other Details:
Languages:  eng     Pagination:  1202-7     Citation Subset:  IM    
Copyright Information:
Copyright © 2011 Elsevier Ltd. All rights reserved.
Institute of Pharmacy/Pharmaceutical Chemistry, Computer-Aided Molecular Design (CAMD) Group and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80/82, AT-6020 Innsbruck, Austria.
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MeSH Terms
Aminobenzoates / chemical synthesis,  chemistry,  pharmacology*
Dose-Response Relationship, Drug
Drug Discovery*
Enzyme Inhibitors / chemical synthesis,  chemistry,  pharmacology*
Group IV Phospholipases A2 / antagonists & inhibitors*,  metabolism
Models, Molecular
Molecular Structure
Oximes / chemical synthesis,  chemistry,  pharmacology*
Recombinant Proteins / antagonists & inhibitors,  metabolism
Structure-Activity Relationship
Reg. No./Substance:
0/4-(hexadecyloxy)-3-(2-(hydroxyimino)-3-oxobutanamido)benzoic acid; 0/Aminobenzoates; 0/Enzyme Inhibitors; 0/Oximes; 0/Recombinant Proteins; EC IV Phospholipases A2

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