title: Molecular modeling of 5-HT3 receptor antagonists: geometrical, electronic and lipophilic features of the pharmacophore and 3D-QSAR study.
abstract: If the geometrical pharmacophore of 5-HT3 receptor antagonists has been proposed by different authors, the electronic and lipophilic features of the ligands had to be precised. A 3-D QSAR study has enlightened the importance of three parameters derived from molecular electrostatic and molecular lipophilicity potentials. A multiple linear regression equation has been established. Its predictive character (non specific binding of 3[H]-ICS 205-930) has been tested with success for three different new ligands.
authors.affiliation: Laboratoire de Chimie Analytique, ER 0061 CNRS, Faculté de Pharmacie, Université de Bordeaux II, France.
authors.forename: M
authors.initials: M
authors.lastname: Laguerre
authors.forename: J P
authors.initials: JP
authors.lastname: Dubost
authors.forename: E
authors.initials: E
authors.lastname: Kummer
authors.forename: A
authors.initials: A
authors.lastname: Carpy
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004583:Electrons; D008024:Ligands; D008055:Lipids / Q000737:chemistry; D008958:Models, Molecular; D012044:Regression Analysis; D012702:Serotonin Antagonists / Q000737:chemistry / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D008055:Lipids; D012702:Serotonin Antagonists