Three-dimensional quantitative structure-activity relationship of MT3 melatonin binding site ligands: a comparative molecular field analysis

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 ▲]

Design and synthesis of imidazoline derivatives active on glucose homeostasis in a rat model of type II diabetes.2. Syntheses and biological activities of 1,4-dialkyl-,1,4-dibenzyl and 1-benzyl-4-alkyl-2-(4',5'-dihydro-1' H-imidazol-2'yl)piperazines and isosteric analogues of imidazoline

in Journal of Medicinal Chemistry (1999), 42(9), 1587-1603

Synthesis and biological evaluation of new 3-aralkylamino-2-aryl-2H-1,2,4-pyridothiadiazine 1,1-dioxides as potential CCK receptor ligands

in Journal of Pharmacy & Pharmacology (1997), 49

Synthèse de dérivés 3-aminoaralkyl-2-aryl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxydes et leur évaluation en tant qu'antagonistes de la cholécystokinine

in Journal de Pharmacie de Belgique (1995), 50