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Type: Artigo de periódico
Title: Three-dimensional quantitative structure-activity relationships for a large series of potent antitubercular agents
Author: ANDRADE, Carolina Horta
SALUM, Livia de Barros
PASQUALOTO, Kerly Fernanda Mesquita
FERREIRA, Elizabeth Igne
ANDRICOPULO, Adriano Defini
Abstract: 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.
Subject: tuberculosis
drug design
Country: Emirados Árabes Unidos
Citation: LETTERS IN DRUG DESIGN & DISCOVERY, v.5, n.6, p.377-387, 2008
Rights: fechado
Identifier DOI: 10.2174/157018008785777289
Date Issue: 2008
Appears in Collections:IQ - Artigos e Outros Documentos

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