| Literature DB >> 30353277 |
Xingyong Wang1,2, Haibo Yu3,4,5.
Abstract
Density functional theory calculations were carried out to investigate the formation mechanism of the thymine-thymine (6-4) dimer ((6-4)TT), which is one of the main DNA lesions induced by ultraviolet radiation and is closely related to skin cancers. The DNA backbone was found to have nonnegligible effects on the triplet reaction pathway, particularly the reaction steps involving substantial base rotations. The mechanism for the isomerization from (6-4)TT to its Dewar valence isomer (DewarTT) was also explored, confirming the necessity of absorbing a second photon. In addition, the solvation effects were examined and showed considerable influence on the potential energy surface. Graphical Abstract DFT calculations on the influence of DNA backbone on the mechanism of UV-induced thymine-thymine (6-4) dimer formation.Entities:
Keywords: DFT; DNA lesion; Dewar isomer; Solvation effects; Thymine dimer; UV
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Year: 2018 PMID： 30353277 DOI： 10.1007/s00894-018-3863-9
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810