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Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates.
Chemical Communications ( IF 4.9 ) Pub Date : 2020-04-02 , DOI: 10.1039/d0cc01132k
Antonio Francés-Monerris 1 , Mauricio Lineros-Rosa , Miguel Angel Miranda , Virginie Lhiaubet-Vallet , Antonio Monari
Affiliation  

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.

中文翻译:

DNA氧化损伤和表观遗传中间产物中的光诱导的系统间杂交。

通过结合分子建模,模拟和光谱分析,揭示了5-甲酰尿嘧啶和5-甲酰胞嘧啶作为内在DNA光敏剂的倾向,即氧化损伤和表观遗传中间体。对势能面和非绝热动力学的探索证实了5-甲酰尿嘧啶的系统间交叉速率更高,而动力学模型证明了两种化合物在激发态下的不同平衡。
更新日期:2020-04-24
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