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The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation

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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.

DFT calculations on the influence of DNA backbone on the mechanism of UV-induced thymine-thymine (6–4) dimer formation.

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Acknowledgments

H.Y. is the recipient of an Australian Research Council Future Fellowship (Project number FT110100034) and X.W. is the recipient of the University of Wollongong Vice Chancellor’s Postdoctoral Research Fellowship. We wish to acknowledge that this research was undertaken with the assistance of resources provided at the NCI National Facility Systems at the Australian National University through the National Computational Merit Allocation Scheme supported by the Australian Government (project id uq5 and v15).

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Authors and Affiliations

  1. School of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong, NSW, 2522, Australia

    Xingyong Wang & Haibo Yu

  2. Molecular Horizons, University of Wollongong, Wollongong, NSW, 2522, Australia

    Xingyong Wang & Haibo Yu

  3. Illawarra Health and Medical Research Institute, Wollongong, NSW, 2522, Australia

    Haibo Yu

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  1. Xingyong Wang
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  2. Haibo Yu
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Correspondence to Xingyong Wang or Haibo Yu.

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This paper belongs to the Topical Collection Tim Clark 70th Birthday Festschrift

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Wang, X., Yu, H. The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation. J Mol Model 24, 319 (2018). https://doi.org/10.1007/s00894-018-3863-9

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