Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations

Nicolas Floquet Céline Richez Philippe Durand Bernard Maigret 1 Bernard Badet Marie-Ange Badet-Denisot
1 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : Results of an in silico screening of a freely accessible database encompassing 50,000 commercial compounds on bacterial glucosamine-6P synthase (Glms) are described. Each product was docked with the GOLD software in a region of 20 Å surrounding the sugar binding site and ranked according to its score. Among the 14 best-scored molecules, three molecules exhibited good experimental inhibition properties (IC50 = 70 μM) giving a high hit rate (H.R.: 0.23). Interestingly, these molecules are predicted to interact with a protein region that forms a pocket at the interface between the two enzyme monomers, opening the route to dimerization inhibitors.
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Journal articles
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https://hal.inria.fr/inria-00188599
Contributor : Malika Smail-Tabbone <>
Submitted on : Sunday, November 18, 2007 - 10:17:03 PM
Last modification on : Thursday, January 11, 2018 - 6:19:54 AM

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Nicolas Floquet, Céline Richez, Philippe Durand, Bernard Maigret, Bernard Badet, et al.. Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations. Bioorganic and Medicinal Chemistry Letters, Elsevier, 2007, 17 (7), pp.1966-1970. ⟨inria-00188599⟩

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