title: Theoretical quantitative structure-activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes.
abstract: Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand-enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity.
authors.affiliation: Dipartamento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Iori
authors.forename: R
authors.initials: R
authors.lastname: da Fonseca
authors.forename: M João
authors.initials: MJ
authors.lastname: Ramos
authors.forename: M C
authors.initials: MC
authors.lastname: Menziani
mesh_terms: D001665:Binding Sites; D019363:Cytochrome P-450 CYP1A1 / Q000378:metabolism*; D019388:Cytochrome P-450 CYP1A2 / Q000378:metabolism*; D047309:Flavones / Q000378:metabolism*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D013329:Structure-Activity Relationship
chemical_list: D047309:Flavones; D008024:Ligands; D019363:Cytochrome P-450 CYP1A1; D019388:Cytochrome P-450 CYP1A2