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Article Dans Une Revue Journal of Physical Chemistry Letters Année : 2015

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level

Elise Dumont
Meilani Wibowo
  • Fonction : Auteur
Daniel Roca-Sanjuán
Marco Garavelli
Xavier Assfeld

Résumé

Benzophenone, the parent of the diarylketone family, is a versatile compound commonly used as a UV blocker. It may also trigger triplet-based DNA photosensitization. Therefore, benzophenone is involved in DNA photodamage induction. In the absence of experimentally resolved structure, the mechanism of DNA damage production remains elusive. Employing a hybrid quantum mechanics/molecular mechanics approach, here we address the spin transfer mechanism between this drug and proximal thymine, that is, the DNA nucleobase most prone to suffer triplet damages.

Dates et versions

hal-01114786 , version 1 (10-02-2015)

Identifiants

Citer

Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld, et al.. Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. Journal of Physical Chemistry Letters, 2015, 6, pp.576-580. ⟨10.1021/jz502562d⟩. ⟨hal-01114786⟩
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