Molecular modeling of 5-HT3 receptor antagonists: geometrical, electronic and lipophilic features of the pharmacophore and 3D-QSAR study.
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.
Laguerre
M
M
Laboratoire de Chimie Analytique, ER 0061 CNRS, Faculté de Pharmacie, Université de Bordeaux II, France.
Dubost
J P
JP
Kummer
E
E
Carpy
A
A
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
D008024:Ligands; D008055:Lipids; D012702:Serotonin Antagonists