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Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (1 views)

Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R

Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2017 Oct 26; 23(60): 15177-15188.

Abstract
The T-T photodimerization paths leading to the formation of cyclobutane pyrimidine dimer (CPD) and 6-4 pyrimidine pyrimidone (64-PP), the two main DNA photolesions, have been resolved for a T-T step in a DNA duplex by two complementary state-of-the-art quantum mechanical approaches: QM(CASPT2//CASSCF)/MM and TD-DFT/PCM. Based on the analysis of several different representative structures, we define a new-ensemble of cooperating geometrical and electronic factors (besides the distance between the reacting bonds) ruling T-T photodimerization in DNA. CPD is formed by a barrierless path on an exciton state delocalized over the two bases. Large interbase stacking and shift values, together with a small pseudorotation phase angle for T at the 3'-end, favor this reaction. The oxetane intermediate, leading to a 64-PP adduct, is formed on a singlet T-->T charge-transfer state and is favored by a large interbase angle and slide values. A small energy barrier (<0.3 eV) is associated to this path, likely contributing to the smaller quantum yield observed for this process. Eventually, a clear directionality is always shown by the electronic excitation characterizing the singlet photoactive state driving the photodimerization process: an exciton that is more localized on T(3) and a 5'-T-->3'-T charge transfer for CPD and oxetane formation, respectively, thus calling for specific electronic constraints.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica Industriale "T. Montanari", Universita di Bologna, Viale Risorgimento 4, 40136, Bologna, Italy., Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, 80134, Napoli, Italy., TU Wien, Zentraler Informatikdienst, Wiedner Hauptstrasse 8-10, 1040, Wien, Austria., Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49331-1295, USA., LIDYL, CEA, CNRS, Universite Paris, Saclay, 91191, Gif-sur-Yvette, France.,

Details ▼
Impact factor: 5.476, 5-year impact factor: 5.477

Paper type: Journal Article

Keywords: 64-Pp, Dft Calculations, Photodimerization, Thymine

Url: Not available.

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* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (8 views)
Martinez-fernandez L, Improta R
Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Jun 22; N/D: N/D-N/D.

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 2.344 (2.344 excluding Abstracts and Conferences).
Total 5-year impact factor: 2.474 (2.474 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] CALCULATIONS AND [btitle, keywords, abstract] PHOTODIMERIZATION AND [btitle, keywords, abstract] THYMINE)) AND NOT [id] = 53639



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