Electron-Induced Repair of 2'-Deoxyribose Sugar Radicals in DNA: A Density Functional Theory (DFT) Study.

ABSTRACT: In this work, we used ωB97XD density functional and 6-31++G** basis set to study the structure, electron affinity, populations via Boltzmann distribution, and one-electron reduction potentials (E°) of 2'-deoxyribose sugar radicals in aqueous phase by considering 2'-deoxyguanosine and 2'-deoxythymidine as a model of DNA. The calculation predicted the relative stability of sugar radicals in the order C4'^• > C1'^• > C5'^• > C3'^• > C2'^•. The Boltzmann distribution populations based on the relative stability of the sugar radicals were not those found for ionizing radiation or OH-radical attack and are good evidence the kinetic mechanisms of the processes drive the products formed. The adiabatic electron affinities of these sugar radicals were

SUBMITTER: Bell M 

PROVIDER: S-EPMC7916153 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature