In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

Pascal Muller; Gersande Lena; Eric Boilard; Sofiane Bezzine; Gérard Lambeau; Gilles Guichard; Didier Rognan

doi:10.1021/jm0606589

Journal articles

In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

Pascal Muller ^{1, 2, 3, 4, 5} Gersande Lena ^{6, 7} Eric Boilard ⁸ Sofiane Bezzine ^{8, 9} Gérard Lambeau ⁸ Gilles Guichard ^{6, 7} Didier Rognan ^{5, 10}

1 CRMCN - Centre de recherche de la matière condensée et des nanosciences

2 TECNE - Technologies nouvelles et éducation

3 CEVIPOF - Centre de recherches politiques de Sciences Po (Sciences Po, CNRS)

4 IEMN - Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520

5 Institut Gilbert-Laustriat : Biomolécules, Biotechnologie, Innovation Thérapeutique

6 ICT - Immunologie et chimie thérapeutiques

7 IBMC - Institut de biologie moléculaire et cellulaire

8 IPMC - Institut de pharmacologie moléculaire et cellulaire

9 Departements of Chemistry and Biochemistry

10 PCC - Pharmacochimie de la communication cellulaire

Abstract : A collection of 2150 druggable active sites from the Protein Data Bank was screened by high-throughput docking to identify putative targets for five representative molecules of a combinatorial library sharing a 1,3,5-triazepan-2,6-dione scaffold. Five targets were prioritized for experimental evaluation by computing enrichment in individual protein entries among the top 2% scoring targets. Out of the five proposed proteins, secreted phospholipase A2 (sPLA2) was shown to be a true target for a panel of 1,3,5-triazepan-2,6-diones which exhibited micromolar affinities toward two human sPLA2 members.

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Journal articles

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Life Sciences [q-bio] / Biochemistry, Molecular Biology

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https://hal.archives-ouvertes.fr/hal-00165335
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Submitted on : Wednesday, July 25, 2007 - 4:38:50 PM
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In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

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In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

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