Citation: SHI Jun-You, DONG Li-Hua, LIU Yong-Jun. Effect of Hydroxylation on Structures and Proton Transfer of A-T Base Pairs[J]. Acta Physico-Chimica Sinica, ;2010, 26(12): 3329-3336. doi: 10.3866/PKU.WHXB20101136 shu

Effect of Hydroxylation on Structures and Proton Transfer of A-T Base Pairs

1.
1. Northwest Institute of Plateau Biology, Chinese Academy of Sciences, Xining 810001, P. R. China;
2. Graduate University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 2 August 2010
Available Online: 18 October 2010
Fund Project:

The structures and proton transfer processes of hydroxylated A-T base pairs were theoretically studied at the B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level. Our calculations revealed that hydroxyl radical could react with A-T at different positions to form eight stable adducts. The order of these adducts in energy is ^8OHA-T<A-T^6OH<A-T^5OH<^2OHA-T<^4OHA-T<^5OHA-T<A-T^2OH<A-T^4OH (the number denotes the label of the atom in the A/T which is attacked by hydroxyl), which relates well with their structural changes upon the addition of hydroxyl radical. The interaction energy between A and T would increase slightly when hydroxyl radical reacts with the adenine, but it would decrease when the radical reacts with thymine. To study the proton transfer processes of the hydroxylated A-T base pairs, the most stable adducts, ^8OHA-T and A-T6OH, were selected to give calculations. The calculated results indicate that the proton transfer processes of ^8OHA-T and A-T^6OH follow the concerted mechanism, which is different from the stepwise mechanism of A-T. What is more, its energy barrier is lower than the corresponding energy of the latter's first step (rate-determining step).
- Density functional theory,
- Base pair,
- Hydroxylation,
- Proton transfer,
- Singly occupied molecular orbital
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