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Computational Insight into Anti-mutagenic Properties of CYP1A Flavonoid Ligands

[ Vol. 1 , Issue. 4 ]


Rute da Fonseca, Michele Marini, Andre Melo, Maria Cristina Menziani and Maria Joao Ramos   Pages 355 - 360 ( 6 )


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.


binding free energy, cancer, cyp a, cytochrome p, flavonoids, molecular mechanics, quantum mechanics


Departamento de Quimica,Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre, 687,4169-007 Porto, Portugal.

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