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. 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.
Vicente
Esther
E
Unidad de Investigación y Desarrollo de Medicamentos, Centro de Investigación en Farmacobiología Aplicada (CIFA), University of Navarra, 31008 Pamplona, España.
Duchowicz
Pablo R
PR
Ortiz
Erlinda del V
Edel V
Monge
Antonio
A
Castro
Eduardo A
EA
D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D016014:Linear Models; D008288:Malaria / Q000188:drug therapy*; D008954:Models, Biological; D009169:Mycobacterium tuberculosis / Q000187:drug effects; D010087:Oxides / Q000737:chemistry / Q000494:pharmacology; D010963:Plasmodium falciparum / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D011810:Quinoxalines / Q000737:chemistry* / Q000494:pharmacology*; D014376:Tuberculosis / Q000188:drug therapy*
D000962:Antimalarials; D000995:Antitubercular Agents; D010087:Oxides; D011810:Quinoxalines