In silico Lille

Differences in binding sites of two melatonin receptors help to explain their selectivity to some melatonin analogs: a molecular modeling study.

Anton O Chugunov, Amaury Farce, Philippe Chavatte, Roman G Efremov

Journal of biomolecular structure & dynamics October 2006 Vol. 24(2) Pages: 91-107

Numerous diseases have been linked to the malfunction of G-protein coupled receptors (GPCRs). Their adequate treatment requires rational design of new high-affinity and high-selectivity drugs targeting these receptors. In this work, we report three-dimensional models of the human MT(1) and MT(2) melatonin receptors, members of the GPCR family. The models …

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Homology modelling of the serotoninergic 5-HT2c receptor.

Amaury Farce, Sebastien Dilly, Said Yous, Pascal Berthelot, Philippe Chavatte

Journal of enzyme inhibition and medicinal chemistry June 2006 Vol. 21(3) Pages: 285-92

Since its discovery, 5-hydroxytryptamine, more usually called serotonin, has been an elusive candidate as a major mood regulator. This capacity gives it a great importance in the treatment of depression. It is within this framework that our work takes place, as it is related more particularly to a new therapeutic …

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A computational view of COX-2 inhibition.

Philippe Chavatte, Amaury Farce

Anti-cancer agents in medicinal chemistry May 2006 Vol. 6(3) Pages: 239-49

Selective inhibition of COX-2 provided a new class of anti-inflammatory, analgesic and antipyretic drugs with significantly reduced side effects and could also be an important strategy for preventing or treating a number of cancers. This review illustrates the molecular modeling methods used for the knowledge of the molecular mechanism of …

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Synthesis of a novel conformationally restricted Val-Phe dipeptidomimetic.

Pauline Gilleron, Régis Millet, Juozas Domarkas, Amaury Farce, Raymond Houssin, Jean-Pierre Hénichart

Journal of peptide science : an official publication of the European Peptide Society February 2006 Vol. 12(2) Pages: 140-6

A method for the synthesis of (3(R,S),6S,11b(R,S))-1,3,4,6,7,11b-hexahydro-4-oxo-3-phthalimidopyrido[2,1-a]isoquinoline-6-carboxylic acid 2 as a new conformationally restricted dipeptidomimetic of Val-Phe is reported. It involved cyclisation via an intramolecular electrophilic addition at the reactive bridgehead carbon. This new scaffold can be used as a building block in the preparation of libraries of peptidomimetics.

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Novel 4-oxo-1,4-dihydroquinoline-3-carboxamide derivatives as new CB2 cannabinoid receptors agonists: synthesis, pharmacological properties and molecular modeling.

Eric Stern, Giulio G Muccioli, Régis Millet, Jean-François Goossens, Amaury Farce, Philippe Chavatte, Jacques H Poupaert, Didier M Lambert, Patrick Depreux, Jean-Pierre Hénichart

Journal of medicinal chemistry January 2006 Vol. 49(1) Pages: 70-9

Recent data indicated that the CB(2) cannabinoid receptor constitutes an attractive drug target due to its potential functional role in several physiological and pathological processes. A set of 4-oxo-1,4-dihydroquinoline-3-carboxamide derivatives, characterized by the presence of some important structural requirements exhibited by other classes of cannabinoid ligands, such as an aliphatic …

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Identification of a pharmacophore of SKCa channel blockers.

Sebastien Dilly, Amaury Graulich, Amaury Farce, Vincent Seutin, Jean-Francois Liegeois, Philippe Chavatte

Journal of enzyme inhibition and medicinal chemistry December 2005 Vol. 20(6) Pages: 517-23

Small conductance calcium-activated potassium channels (SK) are widely expressed throughout the central nervous system (CNS) and the periphery. Three subtypes of SK channels have so far been identified in different parts of the brain. Activation of the SK channels by a rise in intracellular calcium leads to the hyperpolarisation of …

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Intestinal antiinflammatory effect of 5-aminosalicylic acid is dependent on peroxisome proliferator-activated receptor-gamma.

Christel Rousseaux, Bruno Lefebvre, Laurent Dubuquoy, Philippe Lefebvre, Olivier Romano, Johan Auwerx, Daniel Metzger, Walter Wahli, Béatrice Desvergne, Gian Carlo Naccari, Philippe Chavatte, Amaury Farce, Philippe Bulois, Antoine Cortot, Jean Frédéric Colombel, Pierre Desreumaux

The Journal of experimental medicine April 2005 Vol. 201(8) Pages: 1205-15

5-aminosalicylic acid (5-ASA) is an antiinflammatory drug widely used in the treatment of inflammatory bowel diseases. It is known to inhibit the production of cytokines and inflammatory mediators, but the mechanism underlying the intestinal effects of 5-ASA remains unknown. Based on the common activities of peroxisome proliferator-activated receptor-gamma (PPAR-gamma) ligands …

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Docking study of ligands into the colchicine binding site of tubulin.

Amaury Farce, Cedric Loge, Sebastien Gallet, Nicolas Lebegue, Pascal Carato, Philippe Chavatte, Pascal Berthelot, Daniel Lesieur

Journal of enzyme inhibition and medicinal chemistry December 2004 Vol. 19(6) Pages: 541-7

Cancer is a major cause of mortality in developed countries, following only cardiovascular diseases. Death of cancerous cells can be achieved by stopping mitosis and the antimitotic class of drugs formed by the spindle poisons can be used for this purpose. Their role is to disorganize the mitotic spindle by …

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