期刊
LETTERS IN DRUG DESIGN & DISCOVERY
卷 5, 期 6, 页码 377-387出版社
BENTHAM SCIENCE PUBL LTD
DOI: 10.2174/157018008785777289
关键词
tuberculosis; hydrazides; drug design; QSAR; CoMFA; Galahad
资金
- National Council for Scientific and Technological Development
- CNPq, Conselho Nacional de Pesquisa e Desenvolvimento
- State of Sao Paulo Research Foundation (FAPESP, Fundacao de Amparo a Pesquisa do Estado de Sao Paulo), Brazil
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.
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