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.
Bureau
Ronan
R
Centre d'Etudes et de Recherche sur le Médicament de Normandie, Université de Caen, 1, rue Vaubénard, 14032 Caen, France.
Daveu
Cyril
C
Lemaître
Stéphane
S
Dauphin
François
F
Landelle
Henriette
H
Lancelot
Jean-Charles
JC
Rault
Sylvain
S
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