A triplet mechanism for the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA

Article Abstract:

The reaction pathways for the photochemical formation of cyclobutane thymine dimers in DNA are explored using hybrid density functional theory techniques. The findings conclude that the thymine-thymine [2 + 2] cycloaddition displays favorable energy barriers and reaction energies in both the triplet and the singlet excited states, thus providing a rationale for the faster cycloreaction observed in the singlet excited states than in the triplet excited states.

Thymine, Ring formation (Chemistry), Cyclization (Chemistry)

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The role of nucleobase carboradical and carbanion on DNA lesions: A theoretical study

Article Abstract:

The DNA base release induced by H and OH radical addition to thymine and their corresponding electron adducts are examined at the DFT B3LYP/6-31+G(d,p) level in gas phase and in solution. It was revealed that bulk solvation plays a reverse effect on the proton transfer and the bond rupture reactions. Results reveal that all the reactions are exothermic, which is consistent with the changes in N-glycosidic bond lengths during the proton-transfer reactions.

China, Usage, Density functionals, Density functional theory, Nucleobases

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Radiation-induced damage in serine phosphate-insights into a mechanism for direct DNA strand breakage

Article Abstract:

The reactions and fragmentation products observed in the irradiated serine phosphate by means of computational chemistry are discussed. The current study has implications for radiation-induced damage of amino acids and as serine phosphate is a model of a DNA sugar it provides new insights into a possible mechanism of cleavage of the phosphate ester bond of the DNA backbone leading to strand break.

Phosphates, Serine, Amino acids

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