Evaluation of hydrophobic/hydrophilic balance of bile acids by comparative molecular field analysis (CoMFA)

被引：9

作者：

Costantino, G ^{[1
]}

Wolf, C ^{[1
]}

Natalini, B ^{[1
]}

Pellicciari, R ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim & Tecnol Farm, I-06123 Perugia, Italy

来源：

STEROIDS | 2000年 / 65卷 / 09期

关键词：

steroids; 3D-QSAR; hydrophobicity; CoMFA;

D O I：

10.1016/S0039-128X(00)00108-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A comparative molecular field analysis (CoMFA) model, employing standard steric and electrostatic fields, is able to predict the hydrophobic/hydrophilic balance, expressed as reverse-phase HPLC capacity factor, for a series of both naturally occurring and semisynthetic bile acids. The very high values of cross-validated R-2 (Q(2)) demonstrate that the CoMFA method can give useful information on the hydrophobic balance of newly synthesized bile acids. (C) 2000 Elsevier Science Inc. All rights reserved.

引用

页码：483 / 489

页数：7

共 25 条

[1] URSODEOXYCHOLIC ACID IN THE TREATMENT OF CHOLESTEROL CHOLELITHIASIS .1. [J].