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Elsevier, Bioorganic and Medicinal Chemistry Letters, 2(22), p. 1202-1207, 2012

DOI: 10.1016/j.bmcl.2011.11.093

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Pharmacophore-based discovery of a novel cytosolic phospholipase A2α inhibitor

Journal article published in 2012 by Stefan M. Noha, Bianca Jazzar, Susanne Kuehnl, Judith M. Rollinger, Hermann Stuppner, Anja M. Schaible, Oliver Werz, Gerhard Wolber ORCID, Daniela Schuster ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.