title: QSAR for anti-malarial activity of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives.
abstract: Quantitative structure-activity antimalarial relationships have been studied for 63 analogues of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives by means of multiple linear regression (MLR) and artificial neural networks (ANN). The antimalarial activity [-log(IC50x10(6))] of the compounds studied were well correlated with descriptors encoding the chemical structure. Using the pertinent descriptors revealed by a stepwise procedure in the multiple linear regression technique, a correlation coefficient of 0.9394 (s=0.2121) for the training set was obtained for the ANN model in a [3-5-1] configuration. The results show that the antimalarial activity of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives is strongly dependent on hydrophobic character, hydrogen-bond acceptors and also steric factors of the substituents.
authors.affiliation: UFR Chimie Appliquée, Laboratoire de Catalyse, Chimiométrie et Environnement, Département de Chimie, B.P. 146, 20650, Mohammadia, Maroc. mzahouily@yahoo.fr
authors.forename: Mohamed
authors.initials: M
authors.lastname: Zahouily
authors.forename: Mohamed
authors.initials: M
authors.lastname: Lazar
authors.forename: Abdelhakim
authors.initials: A
authors.lastname: Elmakssoudi
authors.forename: Jamila
authors.initials: J
authors.lastname: Rakik
authors.forename: Sanaa
authors.initials: S
authors.lastname: Elaychi
authors.forename: A
authors.initials: A
authors.lastname: Rayadh
mesh_terms: D000215:Acylation; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D001388:Aziridines / Q000737:chemistry* / Q000494:pharmacology*; D008954:Models, Biological; D015394:Molecular Structure; D009285:Naphthoquinones / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D001388:Aziridines; D009285:Naphthoquinones