QSAR Analysis for Quinoxaline-2-Carboxylate 1,4-di-N-oxides as Anti-Mycobacterial Agents

VICENTE, E.; DUCHOWICZ, P. R.; CASTRO, A.; MONGE, A.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.

ELSEVIER SCIENCE INC

Año: 2009 vol. 28 p. 28 - 36

1093-3263

In a continuing effort of our research group to identify new active compounds against Mycobacterium tuberculosis, we resort to the quantitative structure–activity relationships (QSARs) theory. For this purpose, we employ certain parameters of potency, cytotoxicity and selectivity as given by the Tuberculosis Antimicrobial Acquisition & Coordinating Facility (TAACF) program. The molecular structure of 43 quinoxaline-2-carboxylate 1,4-di-N-oxide derivatives is appropriately represented by 1497 DRAGON type of theoretical descriptors, and the best linear regression models established in this work are demonstrated to result predictive. The application of the QSAR equations developed now serves as a rational guide for the proposal of new candidate structures that still do not have experimentally assigned biological data.