摘要
采用密度泛函方法,研究了大黄中几种蒽醌类化合物与氧分子以及DNA和RNA碱基之间的光敏反应。所有的激发态计算包括垂直激发能采用的都是含时密度泛函方法(TD.DFT)。计算结果表明:有氧条件下,大黄蒽醌类化合物在真空和溶剂中都能产生单重态氧~1O_2,而只有在水溶液中才能产生超氧负离子自由基O_2^(*-)无氧条件下,在水和乙醚溶剂中,大黄蒽醌类化合物可以损害DNA和RNA。
The phototoxic reactions between several rhubarb anthraquinone compounds and molecular oxygen, as well as DNA and RNA base, are investigated by employing density functional theory. All the calculations of excited state including vertical excitation energies are investigated using time-dependent density functional theory （TD-DFT）. The results show that the rhubarb anthraquinone compounds can generate singlet oxygen 1O2 in aqueous and ether solutions and only can generate superoxide anion OF in aqueous solution under aerobic conditions. Under anaerobic conditions, the rhubarb anthraquinone compounds can damage DNA and RNA in aqueous and ether solutions.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第10期1245-1249,共5页
Computers and Applied Chemistry
基金
陕西省植物化学重点实验室项目(11JS008)
宝鸡文理学院重点项目(ZK1033)
关键词
密度泛函理论
大黄蒽醌类
激发态
光敏反应
density functional theory
rhubarb anthraquinonc compounds
excited state
phototoxic reaction
