Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents
Carolina Horta Andrade,
Livia de Barros Salum,
Kerly Fernanda Mesquita Pasqualoto,
Elizabeth Igne Ferreira,
Adriano Defini Andricopulo.
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), q2 =0,75 and CoMFA(2), q2 = 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.
Keywords: Tuberculosis, Hydrazides, Drug design, QSAR, CoMFA, Galahad
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