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QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents

Abstract:

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 pbkp_redictive. 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. © 2009 Elsevier Inc. All rights reserved.