Computational Insight into Anti-mutagenic Properties of CYP1A Flavonoid Ligands

Rute   da   Fonseca; Michele      Marini; Andre      Melo; Maria   Cristina   Menziani; Maria   Joao   Ramos

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.

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

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Medicinal Chemistry

Title: Computational Insight into Anti-mutagenic Properties of CYP1A Flavonoid Ligands

Volume: 1 Issue: 4

Author(s): Rute da Fonseca, Michele Marini, Andre Melo, Maria Cristina Menziani and Maria Joao Ramos

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

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.

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Fonseca da Rute, Marini Michele, Melo Andre, Menziani Cristina Maria and Ramos Joao Maria, Computational Insight into Anti-mutagenic Properties of CYP1A Flavonoid Ligands, Medicinal Chemistry 2005; 1 (4) . https://dx.doi.org/10.2174/1573406054368729

DOI https://dx.doi.org/10.2174/1573406054368729	Print ISSN 1573-4064
Publisher Name Bentham Science Publisher	Online ISSN 1875-6638

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