摘要
采用PM3—MO方法,对20(s)—喜树碱进行了量子化学计算,给出了分子轨道及其能级、电荷密度、键长、二面角参数等.结果表明:喜树碱分子几乎完全呈平面结构且多环之间相互共轭,由此推测该多环共轭平面结构在与DNA—TopoI复合物相作用时,α 羟基内酯环的内酯部位作为特殊的亲核位点与之作用,从而发挥抗癌活性.
Quantum chemical calculation of 20(s)-camptothecin was performed by using PM3-MO method.The molecular orbitals and their energynvalues,charge densities and bond lengths were obtained. It was confirmed that a closed α-hydroxy-δ-lactone ring was an important structure requirement for the active zone and nucleophilic addition took place when the DNA-Topo I complex approached this molecule.
出处
《天津理工学院学报》
2004年第2期106-108,共3页
Journal of Tianjin Institute of Technology
