β-环糊精紫杉醇包合物超分子结构的密度泛函理论研究

Study of Density Functional Theory on Supramolecule Structures of β-cyclodextrin-paclitaxel Complexes

本文研究了β-环糊精包裹紫杉醇形成的超分子包合物。用密度泛函(DFT)PBE方法对超分子包合物进行结构优化得到稳定几何结构,分析结构表明β-环糊精与紫杉醇通过O-H…O、C-H…O和C-H…π氢键的相互作用,形成稳定的包合物。稳定包合物的结合能为-30.93 kcal/mol。

This paper presents β- cyclodextrin and paclitaxel supramolecular complexes. The geometric structures of complex are optimized by the Perdew - Burke - Ernzerh of （PBE） density functional theory （DFT） methods. An important role in the formation of these complexes is supposed to be played by intermolecular O - H...O, C - H-..O and C-H…π hydrogen bonds interactions. The stable complex binding energy is calculated as -30.93 kcal/mol.