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

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.

QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives.

We establish useful models that relate experimentally measured biological activities of compounds to their molecular structure. The pED(50) feeding inhibition on Spodoptera litura species exhibited by aurones, chromones, 3-coumarones and flavones is analyzed in this work through the hypothesis encompassed in the Quantitative Structure-Activity Relationships (QSAR) Theory. This constitutes a first necessary computationally based step during the design of more bio-friendly repellents that could lead to insights for improving the insecticidal activities of the investigated compounds.