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 lipo...

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Bibliographic Details
Published inDrug design and discovery Vol. 11; no. 3; p. 205
Main Authors Laguerre, M, Dubost, J P, Kummer, E, Carpy, A
Format Journal Article
LanguageEnglish
Published Switzerland 01.04.1994
Subjects
Chemical Phenomena
Chemistry, Physical
Electrons
Ligands
Lipids - chemistry
Models, Molecular
Regression Analysis
Serotonin Antagonists - chemistry
Serotonin Antagonists - pharmacology
Structure-Activity Relationship
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Summary: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.
ISSN:1055-9612