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.
Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level / Dumont, E.; Wibowo, M.; Roca-Sanjuan, D.; Garavelli, M.; Assfeld, X.; Monari, A.. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - STAMPA. - 6:4(2015), pp. 576-580. [10.1021/jz502562d]
Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level
GARAVELLI, MARCO;
2015
Abstract
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.| File | Dimensione | Formato | |
|---|---|---|---|
|
jz-2014-02562d-R1_AM_ED_AM-2.pdf
accesso aperto
Tipo:
Postprint
Licenza:
Licenza per accesso libero gratuito
Dimensione
2.85 MB
Formato
Adobe PDF
|
2.85 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
