title: Computational insight into anti-mutagenic properties of CYP1A flavonoid ligands.
abstract: Cytochrome P450 1A (CYP1A) is a subclass of enzymes involved in the biotransformation of heterocyclic amines present in cooked red meat to carcinogenic compounds. Anti-cancer properties have long been associated with flavonoids, and some compounds of this class have been shown to interact directly with CYP1A2. The understanding of this interaction is the purpose of this work. As the number of experimentally tested molecules is limited, two complementary methods in terms of information provided, are proposed for the study of protein-inhibitor interaction as alternatives to a QSAR analysis, using quantum mechanics as well as molecular mechanics.
authors.affiliation: Departamento de Química, Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
authors.forename: Rute
authors.initials: R
authors.lastname: da Fonseca
authors.forename: Michele
authors.initials: M
authors.lastname: Marini
authors.forename: André
authors.initials: A
authors.lastname: Melo
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Menziani
authors.forename: Maria João
authors.initials: MJ
authors.lastname: Ramos
mesh_terms: D016587:Antimutagenic Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D003198:Computer Simulation; D019363:Cytochrome P-450 CYP1A1 / Q000737:chemistry* / Q000187:drug effects; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology; D008024:Ligands; D008954:Models, Biological; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D016587:Antimutagenic Agents; D005419:Flavonoids; D008024:Ligands; D019363:Cytochrome P-450 CYP1A1