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RESEARCH PRODUCT
Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level
Meilani WibowoAntonio MonariDaniel Roca-sanjuánMarco GaravelliXavier AssfeldElise Dumontsubject
Photosensitizing AgentsDNA PhotosensitizationDNA damageChemistryDNAMolecular Dynamics SimulationPhotochemistryMolecular mechanicsQM/MM3. Good healthThymineNucleobaseQM/MM[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryBenzophenoneschemistry.chemical_compoundMolecular dynamicsBenzophenoneEnergy TransferBenzophenoneQuantum TheoryGeneral Materials SciencePhysical and Theoretical ChemistryDNAdescription
International audience; 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-01-01 |