Molecular design based on 3D-pharmacophore.: Application to 5-HT4 receptor

被引：20

作者：

Bureau, R ^{[1
]}

Daveu, C ^{[1
]}

Lemaître, SP ^{[1
]}

Dauphin, F ^{[1
]}

Landelle, H ^{[1
]}

Lancelot, JC ^{[1
]}

Rault, S ^{[1
]}

机构：

[1] Univ Caen, Ctr Etud & Rech Medicament Normandie, F-14032 Caen, France

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2002年 / 42卷 / 04期

关键词：

D O I：

10.1021/ci0101354

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：962 / 967

页数：6

共 28 条

[1]

*ACCELRYS INC, 2001, CATALYST VERS 4 5 SO

[2] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[3] THE SEROTONIN 5-HT4 RECEPTOR .3. DESIGN AND PHARMACOLOGICAL EVALUATION OF A NEW CLASS OF ANTAGONISTS [J].

BUCHHEIT, KH ;

KLEIN, F ;

KLOPPNER, E ;

PFANNKUCHE, HJ ;

MATTES, H .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 1995, 5 (21) :2495-2500

[4] Conformational analysis and 3D QSAR study on novel partial agonists of 5-HT3 receptors [J].

Bureau, R ;

Lancelot, JC ;

Prunier, H ;

Rault, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1996, 15 (05) :373-381

[5]

BUREAU R, 2002, IN PRESS J CHEM INF

[6] Definition of a pharmacophore for partial agonists of serotonin 5-HT3 receptors [J].

Daveu, C ;

Bureau, R ;

Baglin, I ;

Prunier, H ;

Lancelot, JC ;

Rault, S .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (02) :362-369

[7]

DUMUIS A, 1997, SEROTONIN RECEPTORS, P261

[8]

Fisher R, 1966, DESIGN EXPT

[9]

Gaster Laramie, 1997, Drugs of the Future, V22, P1325

[10]

Gaster LM, 1997, MED RES REV, V17, P163

← 1 2 3 →