title: Molecular interactions between human cytochrome P450 1A2 and flavone derivatives.
abstract: Activation by human cytochrome P450 1A2 (hCYP1A2) of heterocyclic amines is assumed to trigger of a number of carcinogenic processes. In this work, a group of natural inhibitors of human cytochrome P450 1A2 reported in literature has been theoretically analysed. These consist of flavone hydroxylated derivatives, natural compounds that exist in plants and associated products. Different theoretical/computational tools were used to describe the specific molecular interactions between these compounds and hCYP1A2. Based on this analysis, a method is proposed for helping the selection of specific molecular features that enhance protein-inhibitor interaction.
authors.affiliation: Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
authors.forename: Rute
authors.initials: R
authors.lastname: da Fonseca
authors.forename: André
authors.initials: A
authors.lastname: Melo
authors.forename: Francesco
authors.initials: F
authors.lastname: Iori
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Menziani
authors.forename: Maria João
authors.initials: MJ
authors.lastname: Ramos
mesh_terms: D001665:Binding Sites; D019388:Cytochrome P-450 CYP1A2; D065609:Cytochrome P-450 CYP1A2 Inhibitors; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D047309:Flavones / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D065609:Cytochrome P-450 CYP1A2 Inhibitors; D004791:Enzyme Inhibitors; D047309:Flavones; C504573:CYP1A2 protein, human; D019388:Cytochrome P-450 CYP1A2