关键词:  , 茶乳酪, 氢键, 全略微分重叠法, 最高占有分子轨道, 微扰──分子轨函数, 休克尔分子轨道, 定量构效关系

Abstract:  The relationshlp between the hydrogen bonding of moleculares and the antialle-rgic activity in the tea cream has been studied by CNDO/2 and PMO methods. The results show that there is a positive correlation between the antiallergic activity and the energy of HOMO. The coplanarity may be the presence of hydrogen bonding of moleculares and may cause HOMO to acquire the highest energy. So tea cream may be considered to an electron-donor to interact with phosphodicsterase be the basic requirement for tea cream to induct significant bioeffects.

Key words:  , Tea cream； Hydrogen bonding； Homplect neglect of differential overlap method (CNDO)； Highest occupied molecular orbital (HOMO)； Huckel molecular orbital (HMO)； Quantitative structure-activity relationships (QSAR)； Perturbation-molecular Orbital；