Three-dimensional quantitative structure-activity relationships for a large series of potent antitubercular agents

被引：22

作者：

Andrade, Carolina Horta ^{[2
]}

Salum, Livia de Barros ^{[1
]}

Mesquita Pasqualoto, Kerly Fernanda ^{[3
]}

Ferreira, Elizabeth Igne ^{[2
]}

Andricopulo, Adriano Defini ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis Sao Carlos, Ctr Biotecnol Mol Estrutural, Lab Quim Med & Computac, BR-13560970 Sao Carlos, SP, Brazil

[2] Univ Sao Paulo, Fac Ciencias Farmaceut, Lab Planejamento & Sintese Quimioterap Potenciais, BR-05508900 Sao Paulo, Brazil

[3] Univ Estadual Campinas, Inst Quim, Lab Quimiometria Teor & Aplicada, BR-13084971 Campinas, SP, Brazil

来源：

LETTERS IN DRUG DESIGN & DISCOVERY | 2008年 / 5卷 / 06期

基金：

巴西圣保罗研究基金会;

关键词：

tuberculosis; hydrazides; drug design; QSAR; CoMFA; Galahad;

D O I：

10.2174/157018008785777289

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Comparative molecular field analysis (CoMFA) studies were conducted on a series of 100 isoniazid derivatives as anti-tuberculosis agents using two receptor-independent structural data set alignment strategies: (1) rigid-body fit, and (2) pharmacophore-based. Significant cross-validated correlation coefficients were obtained (CoMFA(1), q(2) = 0,75 and CoMFA(2), q(2) = 0.74), indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 20 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results.

引用

页码：377 / 387

页数：11

共 19 条

[1] Fragment-based and classical quantitative structure-activity relationships for a series of hydrazides as antituberculosis agents [J].