Exploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR

Abstract

This work reveals our efforts to continue identifying new active compounds against neglected diseases, such as malaria and tuberculosis. We took several 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxide derivative activity results from the reference literature and established useful quantitative structure-activity relationships. We hoped that the development of in silico models would broaden our knowledge regarding the overwhelming problem of drug resistance to both illnesses. The optimized molecular structures of 60 compounds were represented by 1497 DRAGON-type descriptors and subjected to linear regression analyses; the quantitative structure-activity relationships resulted predictive when searching for new active compounds. We obtained a rational guide for the proposal of new candidate structures whose activities still remain unknown. © 2010 John Wiley & Sons A/S.