title: Exploring MIA-QSARs' for antimalarial quinolon-4(1H)-imines.
abstract: A series of quinolon-4(1H)-imines have been recently discovered as antimalarials, targeting both the exoerythrocytic and erythrocytic stages of the parasite's development stages, which correspond to the phase of clinical symptoms. Endowed with chemical and metabolic stability, the quinolon-4(1H)- imines are thus presented as promissory dual-stage antimalarials. Three versions of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR) methods, namely traditional MIA-QSAR, augmented MIA-QSAR (aug-MIA-QSAR) and color-encoded aug-MIA-QSAR (aug- MIA-QSARcolor), were applied to model the antimalarial activities in this series of compounds. The multiple linear regression models indicated that the aug-MIA-QSAR method is more predictive and reliable than the others (R(2) = 0.8079, R(2)cv = 0.6647 and R(2)pred = 0.9691) for this series of compounds. The selected aug- MIA-QSAR descriptors were used for pattern recognition using discriminant analysis by partial least squares (PLS-DA), in order to separate compounds with low, moderate and high bioactivities.
authors.forename: Mariene H
authors.initials: MH
authors.lastname: Duarte
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Barigye
authors.affiliation: Department of Chemistry, Federal University of Lavras, P.O. Box 3037, 37200-000, Lavras, MG, Brazil. matheus@dqi.ufla.br.
authors.forename: Matheus P
authors.initials: MP
authors.lastname: Freitas
mesh_terms: D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology; D016002:Discriminant Analysis; D006801:Humans; D007097:Imines / Q000737:chemistry* / Q000494:pharmacology; D016018:Least-Squares Analysis; D016014:Linear Models; D008288:Malaria / Q000188:drug therapy; D015999:Multivariate Analysis; D010961:Plasmodium / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D000962:Antimalarials; D007097:Imines; D015363:Quinolones