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Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
Authors:Labet Vanessa  Morell Christophe  Grand André  Cadet Jean  Cimino Paola  Barone Vincenzo
Affiliation:Laboratoire Lésions des Acides Nucléiques, INAC/SCIB, UMR-E 3 (CEA/UJF), CEA-Grenoble, 17 rue des Martyrs, 38054, Grenoble cedex 9, France.
Abstract:The role of local geometric and stereo-electronic effects in tuning the preference for different cross-linked adducts between thymine and purinic bases has been analyzed by a computational approach rooted in density functional theory. Our study points out that G--T and T--G tandem lesions are produced according to the same mechanism as A--T and T--A intrastrand adducts, and in both cases purine--T adducts are preferred rather than the opposite sequences. Moreover, use of conceptual DFT tools allows the rationalization of the preferential occurrence of G--T and T--G tandem lesions in place of their A--T and T--A counterparts.
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