Maria Joao Ramos, Francesco Iori, Maria Cristina Menziani, Andre Melo and Rute da Fonseca Pages 401 - 406 ( 6 )
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.
Flavonoids, cytochrome P450, CYP1A2, stabilization energy
Departamento de Quimica,Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre, 687,4169-007 Porto, Portugal.