Mass spectrometry and molecular modeling studies on the inclusion complexes between α,β-cyclodextrins and simvastatin

被引：32
|
作者：
Wen, XH
Liu, ZY [1 ]
Zhu, TQ
机构：
[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
[2] Zhejiang Forest Univ, Dept Chem, Linan City 311300, Zhejiang Prov, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 405卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2005.01.103
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Complexation of simvastatin (SV) with alpha, beta-cyclodextrins (CDs) was studied by means of UV spectrometry and ESI-mass spectrometry. The experimental results showed that stable 1:1 inclusion complexes between two CDs and SV were formed. In addition, the 1:2 complex between beta-CD and SV was observed. Semi-empirical PM3 calculations were performed to elucidate the different inclusion behaviors between SV and CDs. The calculation results indicated that the formations of some conventional hydrogen bonds and C-(HO)-O-... interactions (weak H bond) were the main factors for the non-covalent CD:SV complex formation and stabilization in gas phase. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：114 / 117
页数：4
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