Theoretical study of the malondialdehyde-adducts formed byreaction with DNA-bases
DOI:
https://doi.org/10.17533/udea.vitae.447Keywords:
DFT, computational methods, mutagenesis, malondialdehyde, DNA adducts, mètodo computacional, mutagènesis, malondialdehido, aductos de DNAAbstract
Malodialdéhido (MDA) es el mayor compuesto carbonílico genotóxico, generado por la peroxidación lipídica y es también un subproducto del metabolismo del acido araquidónico en la síntesis de prostaglandias. Se ha mostrado que es mutagénico en bacterias y en las células mamarias y cancerigeno en roedores. Es tambien conocido que el MDA reacciona con DNA para formar aductos vertiginosidad,dG,deoxiadenosina,dA,and deoxicitosina,dC: M1G,M1A and M1C, respectivamente. En este programa presentamos un estudio utilizando la teoría de funcionales de densidad(DFT) de las diversas reacciones de adición nucleofílica, seguidas de eliminación (AN-E) de MDA con dG, dA y dC. Debido al gran tamaño, la parte ribofuranósida no se h atenido en cuenta dado que está alejada del centro de la reacción esta forma, la guanina, adenina y citosina han sido tomadas como compuestos modelos y sus aductos con MDA han sido calculados con el fin de obtener los perfiles de reacción y la estabilidad de los aductos. Todas las reacciones estudiadas se moldearon en fase gaseosa a 298.15 K y 1 atm. Tomando en cuentas las energías libres de los reactantes y lo as aductos finales, se observa que las reacciones globales son endergónicas. Se esperaría que el aducto mas abundante sea con quimosina y el de menor cantidad con la guanina. No obstante lo anterior, el primer paso de las reacciones presenta una barrera energética baja en la adicción de MDA con guanina, indicando que probablemente es el factor cinécrico el predominante en la formación de este tipo de aductos.Downloads
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