Paper Citing NAMD - Abstract
Floquet, Nicolas; Richez, Celine; Durand, Philippe; Maigret, Bernard; Badet, Bernard; Badet-Denisot, Marie-Ange
Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 17:1966-1970, APR 1 2007
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 A 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 mu M) 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. (c) 2007 Elsevier Ltd. All rights reserved.
