摘要
采用PM3-MO方法,对金雀异黄酮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:金雀异黄酮分子中苯并吡喃环(A环和C环)带较强的正电荷,易与受体的负电荷中心结合;B环是负电子区域,易与受体的正电荷中心结合;其他部分通过氢键与受体发生作用,从而发挥抗癌活性.
Quantum chemical calculation of Genistein was performed by using PM3-MO method. The molecular orbitals and their eigenvalues, charge densities and bond lengths were obtained. It is confirmed that the benzopyran structure （ring A and ring C） is a positive charge center and ring B a negative center, which combines with the corresponding counterpart of the acceptor respectively, while the other place interacts with acceptor by hydrogen bonds.
出处
《天津理工大学学报》
2006年第3期52-54,共3页
Journal of Tianjin University of Technology
基金
天津理工大学资助项目(LG04049)
