Possible DNA damage by oxidation products of guanine: A density functional and electron propagator theoretical study
Por:
Pacheco-Ortin, S, Lozano, RG, Valdes, EA
Publicada:
15 ago 2012
Resumen:
The stability and reactivity of seven guanine oxidation products (GOP), which contain 8-oxo-7,8-dihydroguanine (8-oxoG) have been studied and compared with the four nucleobases, such as adenine, cytosine, guanine, and thymine. It has been possible with the use of density functional theory and electron propagator theory (EPT), to evaluate their relation with certain ionization induced process, which produce damage to DNA. Using the application of Koopmans's theorem, EPT provides alternatively a reliable way to calculate the vertical ionization potential (VIP) and vertical electron affinity (VEA). This process has been used to obtain other reactivity indexes, such as: electronegativity and hardness. In the nucleobases and the GOP studies, we observed the following: guanine and 8-oxo-7,8-dihydroguanine were the lowest VIP, and 8-oxoG was the lowest hardness. This let us confirm that these species are the most susceptible to change their electron densities and transform in other GOP. Parti
Filiaciones:
Pacheco-Ortin, S:
Univ Nacl Autonoma Mexico, Ctr Invest Teor, Fac Estudios Super Cuautitlan, Cuautitlan 54740, Edo Mexico, Mexico
Lozano, RG:
Univ Nacl Autonoma Mexico, Ctr Invest Teor, Fac Estudios Super Cuautitlan, Cuautitlan 54740, Edo Mexico, Mexico
Valdes, EA:
Univ Nacl Autonoma Mexico, Ctr Invest Teor, Fac Estudios Super Cuautitlan, Cuautitlan 54740, Edo Mexico, Mexico
|