A theoretical exploration of the photoinduced reductive repair mechanisms of thymidine glycol

作者：Chen Zeqin^*; Zeng Biyun; Tao Jing; Kang Yuan; Xue Ying

来源：Journal of Photochemistry and Photobiology A: Chemistry , 2014, 294: 88-95.

DOI：10.1016/j.jphotochem.2014.08.006

• Thymidine glycol
• DNA repair
• Electron transfer
• IEF-PCM

The potential energy surface for the reductive repair of thymidine glycol (dTg) via electron transfer in aqueous solution has been mapped out in the present study employing a hybrid function of BH&HLYP in conjunction with the 6-311+G(d,p) basis set. Two types of repair mechanisms have been explored, including the reductive modification of the base portion and the excision of the base. The results indicate that thymidine (dT) is the most energetically feasible reductive product of dTg and also is the feasible degradation product of 5-hydroxy-5,6-dihydrothymidin-6-yl radical. The latter, however, has not been characterized in the previous experimental investigation. The insights explored in this paper help shed light on the interaction between low-energy electron and DNA base.

• 出版日期2014-11-15
• 单位西华师范大学