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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
biochemistry, genetics and molecular biology
In silico-guided target identification of a scaffold-focused library: 1,3,5-Triazepan-2,6-diones as novel phospholipase A2 inhibitors
Journal of Medicinal Chemistry, Volume 49, No. 23, Year 2006
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Description
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. © 2006 American Chemical Society.
Authors & Co-Authors
Müller, Pascal
France, Paris
Cnrs Centre National de la Recherche Scientifique
Léna, Gersande
France, Strasbourg
Laboratoire D’immunologie, Immunopathologie et Chimie Thérapeutique I2ct
Boilard, Eric
France, Valbonne
Institut de Pharmacologie Moléculaire et Cellulaire
Bezzine, Sofiane
France, Valbonne
Institut de Pharmacologie Moléculaire et Cellulaire
Tunisia, Sfax
Ecole Nationale D'ingénieurs de Sfax
Lambeau, Gérard
France, Valbonne
Institut de Pharmacologie Moléculaire et Cellulaire
Guichard, Gilles
France, Strasbourg
Laboratoire D’immunologie, Immunopathologie et Chimie Thérapeutique I2ct
Rognan, Didier
France, Paris
Cnrs Centre National de la Recherche Scientifique
Statistics
Citations: 60
Authors: 7
Affiliations: 4
Identifiers
Doi:
10.1021/jm0606589
ISSN:
00222623