Conformational analysis and 3D QSAR study on novel partial agonists of 5-HT3 receptors

被引：14

作者：

Bureau, R ^{[1
]}

Lancelot, JC ^{[1
]}

Prunier, H ^{[1
]}

Rault, S ^{[1
]}

机构：

[1] CTR ETUD & RECH MED NORMANDIE,F-14032 CAEN,FRANCE

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1996年 / 15卷 / 05期

关键词：

piperazino pyrrolo thieno pyrazine; partial agonists; 5-HT3; pharmacophore; CoMFA;

D O I：

10.1002/qsar.19960150502

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A conformational analysis which was carried out by molecular dynamics on novel selective and partial agonists of the 5-HT3 receptor, led to the definition of the partial agonist pharmacophore for 5-HT3 receptor. Comparative molecular field analysis was carried out on thirty-nine piperazino pyrrolo thieno pyrazines. The correlation between steric and electrostatic interactions with biological affinities was observed only when electrostatic partial charges were considered. The generated contour maps particulary defined the importance of two groups: a basic nitrogen and a pi system.

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收藏

页码：373 / 381

页数：9

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