Molecular design based on 3D-pharmacophore. Application to 5-HT4 receptor.
A definition of a pharmacophore for the 5-HT4 antagonist was carried out by considering a three-dimensional model which correlates the chemical structures of series of antagonists with their biological affinities. A molecular design is described by analyzing the differences between two 3D serotonin pharmacophores. This successful structural modification demonstrates the efficiency of this approach to design new serotonin ligands.
Centre d'Etudes et de Recherche sur le Médicament de Normandie, Université de Caen, 1, rue Vaubénard, 14032 Caen, France.
Ronan
R
Bureau
Cyril
C
Daveu
Stéphane
S
Lemaître
François
F
Dauphin
Henriette
H
Landelle
Jean-Charles
JC
Lancelot
Sylvain
S
Rault
D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D008024:Ligands; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D011985:Receptors, Serotonin / Q000187:drug effects*; D044422:Receptors, Serotonin, 5-HT4; D012702:Serotonin Antagonists / Q000737:chemistry / Q000494:pharmacology; D017366:Serotonin Receptor Agonists / Q000737:chemistry / Q000494:pharmacology; D012984:Software
D008024:Ligands; D011985:Receptors, Serotonin; D012702:Serotonin Antagonists; D017366:Serotonin Receptor Agonists; D044422:Receptors, Serotonin, 5-HT4