References of "Berthelot, Pascal"
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See detailQuantitative Structure-Activity Relatioships studies of antioxydant hexahydropyridoindoles and flavonoids derivatives
Durand, Anne-Catherine; Farce, Amaury; Carato, Pascal et al

in Journal of Enzyme Inhibition & Medicinal Chemistry (2007), 22(5), 556-562

In order to predict the antioxidant activity of 22 pinoline derivatives (1,2,3,4-tetrahydro-b-carbolines), two dimensional quantitative-structure activity relationships (2D-QSAR) analysis of 19 ... [more ▼]

In order to predict the antioxidant activity of 22 pinoline derivatives (1,2,3,4-tetrahydro-b-carbolines), two dimensional quantitative-structure activity relationships (2D-QSAR) analysis of 19 hexahydropiridoindoles and 12 flavonoids was realized. Five statistically significant models were obtained from randomly constituted training sets (21 compounds) and subsquently validated with the corresponding test sets (10 compounds). Antioxidant activity (pIC50) was correlated with 5 molecular descriptors calculated with the software DRAGON. The best predictive model (n = 21, q2 = 0.794, N = 2, r2 = 0.888, s = 0.157) could offer structural insights into the features conferring a strong antioxidant activity to compounds built from a pinoline scaffold prior to their synthesis. [less ▲]

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See detailThree-dimensional quantitative structure-activity relationship of MT3 melatonin binding site ligands: a comparative molecular field analysis
Farce, Amaury; Dilly, Sébastien ULg; Sabaouni, Ahmed et al

in QSAR & Combinatorial Science (2007), 26(7), 820-827

The Three-Dimensional Quantitative Structure –Activity Relationship (3D-QSAR) approach using Comparative Molecular Field Analysis (CoMFA) was applied to a series of 39 compounds evaluated as MT3 binding ... [more ▼]

The Three-Dimensional Quantitative Structure –Activity Relationship (3D-QSAR) approach using Comparative Molecular Field Analysis (CoMFA) was applied to a series of 39 compounds evaluated as MT3 binding site ligands. The X-ray crystal structure of MT3/quinone reductase 2 was used to obtain the putative bioactive conformation of these ligands. Five statistically significant models were obtained from the randomly constituted training sets (30 compounds) and subsequently validated with the corresponding test sets (nine compounds). The best predictive model (n=30, q2=0.608, N=3, r2=0.897, s=0.288, F=75.4) can predict inhibitory activity for a wide range of compounds and offers important structural insight into designing MT3 ligands prior to their synthesis. [less ▲]

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See detailConstruction d’un modèle du récepteur sérotoninergique 5HT2c
Dilly, Sébastien ULg; Farce, Amaury; Yous, Said et al

Poster (2006, September 27)

La 5-hydroxytryptamine, plus couramment appelée sérotonine, a été découverte indépendamment en 1937 dans le tractus gastro-intestinal, et en 1948 dans le sérum, puis trouvée également dans le cerveau en ... [more ▼]

La 5-hydroxytryptamine, plus couramment appelée sérotonine, a été découverte indépendamment en 1937 dans le tractus gastro-intestinal, et en 1948 dans le sérum, puis trouvée également dans le cerveau en 1953. Sa structure a pour sa part été déterminée en 1949. Cette découverte a été initialement basée sur ses propriétés contractantes sur les muscles lisses. Le système sérotoninergique est cependant beaucoup plus important que ces premières investigations ne le laissaient envisager, puisqu’il intervient pratiquement dans toutes les réponses physiologiques, tant au niveau périphérique, où la sérotonine est impliquée dans l’hypertension, l’asthme ou l’acidité gastrique, qu’au niveau central, où elle joue un rôle majeur dans la régulation de l’humeur. Cette capacité lui donne une grande importance dans le traitement des dépressions. C’est dans ce cadre que se placent nos travaux, portant plus particulièrement sur une nouvelle classe thérapeutique dont le chef de file est l’agomélatine. Cette dernière agit selon un mode d’action original en se fixant à la fois aux récepteurs mélatoninergiques et au récepteur sérotoninergique 5HT2c, ce qui a donné naissance au concept MASSA (Melatonin Agonist and Selective Serotonin Antagonist). Comme la plupart des récepteurs sérotoninergiques, le sous-type 5HT2c est un Récepteur à sept domaines transmembranaires Couplé à une Protéine G (RCPG). La structure tridimensionnelle de 5HT2c n’est pas connue expérimentalement, et nous avons donc fait appel à la modélisation par homologie comparative pour construire un modèle nous permettant d’étudier ses interactions avec l’agomélatine. [less ▲]

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See detailHomology modeling of the serotoninergic 5-HT2c receptor
Farce, Amaury; Dilly, Sébastien ULg; Yous, Said et al

in Journal of Enzyme Inhibition and Medicinal Chemistry (2006), 21

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 ... [more ▼]

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 class whose leader is agomelatine. This compound binds to the melatoninergic receptors and to the serotoninergic 5-HT2c receptor, giving rise to the MASSA concept (Melatonin Agonist and Selective Serotonin Antagonist). Like the majority of the serotoninergic receptors, the sub-type 5-HT2c is a G-protein coupled receptor (GPCR). The three-dimensional structure of 5-HT2c is not experimentally known, and we thus resorted to comparative homology modelling to build a model allowing us to study its interactions with agomelatine. [less ▲]

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See detailAntioxydant activity of β-carboline derivatives in the LDL oxidation model
Hadjaz, Fariza; Besret, Soizic; Martin-Nizard, Françoise et al

in European Journal of Medicinal Chemistry (2001), 46

A series of b-carboline compounds were synthesized, starting from compound GWC22, their antioxidant activity was determined by inhibition of lipid peroxidation. The oxidation of LDL was induced in the ... [more ▼]

A series of b-carboline compounds were synthesized, starting from compound GWC22, their antioxidant activity was determined by inhibition of lipid peroxidation. The oxidation of LDL was induced in the presence of CuSO4 or 2,20-azobis(2-amidinopropane) dihydrochloride (AAPH). The protective actions of these compounds against the cytotoxicity were evaluated with lactate dehydrogenase (LDH) activity in bovine aortic endothelial cells (BAECs) and cellular vitality by measuring mitochondrial activity in the presence of MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide). Most of compounds showed an higher antioxidant activity than GWC22 derivative (R = 1.6 for 5 mM CuSO4). The best antioxidant activities are phenolic and benzyloxy derivatives with ratio R = 1.9 to 2.8 for 1 mM CuSO4. These substances have protective actions and increase significantly the cell viability. [less ▲]

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