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Bioorg Med Chem Lett. 2007 Apr 1;17(7):1966-70. Epub 2007 Jan 25.

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

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  • 1Institut de Chimie des Substances Naturelles (ICSN), UPR-2301, CNRS, Avenue de la Terrasse, 91198 Gif-sur-Yvette, France.

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 20A surrounding the sugar binding site and ranked according to its score. Among the 14 best-scored molecules, three molecules exhibited good experimental inhibition properties (IC(50)=70 microM) 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.

PMID:
17291748
[PubMed - indexed for MEDLINE]
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