Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.
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.
†Laboratoire de Chimie, UMR 5182 CNRS et Ecole Normale Supérieure de Lyon, 46 allée d'Italie, 69364 Lyon Cedex 07, France.
Elise
E
Dumont
‡Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, ES-46701 València, Spain.
Meilani
M
Wibowo
‡Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, ES-46701 València, Spain.
Daniel
D
Roca-Sanjuán
†Laboratoire de Chimie, UMR 5182 CNRS et Ecole Normale Supérieure de Lyon, 46 allée d'Italie, 69364 Lyon Cedex 07, France.|§Dipartimento di Chimica G. Ciamician, Università di Bologna, via Selmi 2, Bologna 40126, Italy.
Marco
M
Garavelli
∥Université de Lorraine - Nancy, Theory-Modeling-Simulation SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.|⊥CNRS, Theory-Modeling-Simulation SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.
Xavier
X
Assfeld
∥Université de Lorraine - Nancy, Theory-Modeling-Simulation SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.|⊥CNRS, Theory-Modeling-Simulation SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.
Antonio
A
Monari
D001577:Benzophenones / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D017319:Photosensitizing Agents / Q000737:chemistry*; D011789:Quantum Theory
D001577:Benzophenones; D017319:Photosensitizing Agents; C047723:benzophenone; D004247:DNA
Benzophenone; DNA Photosensitization; Energy Transfer; QM/MM