6533b823fe1ef96bd127f703
RESEARCH PRODUCT
Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates
Miguel A. MirandaAntonio MonariVirginie Lhiaubet-valletMauricio Lineros-rosaAntonio Francés-monerrisAntonio Francés-monerrissubject
Models MolecularMolecular modelLightOxidative phosphorylation010402 general chemistry01 natural sciencesCatalysisEpigenesis Geneticchemistry.chemical_compoundCytosineQUIMICA ORGANICAMaterials Chemistry[CHIM]Chemical SciencesHumansComputer SimulationEpigeneticsSpectroscopyUracilComputingMilieux_MISCELLANEOUS010405 organic chemistryChemistryMetals and AlloysGeneral ChemistryDNAPotential energy0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsKineticsIntersystem crossingExcited stateCeramics and CompositesBiophysicsOxidation-ReductionDNAMutagensdescription
[EN] The propensity of 5-formyluracil and 5-formylcytosine, i.e. oxidative lesions and epigenetic intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a combination of molecular modeling, simulation and spectroscopy. Exploration of potential energy surfaces and non-adiabatic dynamics confirm a higher intersystem crossing rate for 5-formyluracil, whereas the kinetic models evidence different equilibria in the excited states for both compounds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-03-24 |