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

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.

National Council for Scientific and Technological Development

National Council for Scientific and Technological Development

CNPq, Conselho Nacional de Pesquisa e Desenvolvimento

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

State of Sao Paulo Research Foundation (FAPESP, Fundacao de Amparo a Pesquisa do Estado de Sao Paulo), Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)