β-Cyclodextrin Interaction with Edaravone: Molecular Modeling Study

被引：2

作者：

Rahim, M. ^{[1
]}

Madi, F. ^{[1
]}

Nouar, L. ^{[1
]}

Haiahem, S. ^{[1
]}

Fateh, D. ^{[1
]}

Khatmi, D. ^{[1
]}

机构：

[1] Fac Math Informat & Mat Sci, Dept Mat Sci, Lab Computat Chem & Nanostruct, Guelma, Algeria

来源：

PROCEEDINGS OF MEST 2012: ELECTRONIC STRUCTURE METHODS WITH APPLICATIONS TO EXPERIMENTAL CHEMISTRY | 2014年 / 68卷

关键词：

COMPLEXES;

D O I：

10.1016/B978-0-12-800536-1.00014-9

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：

PM3 DFT, HF, and ONIOM2 calculations were performed on the inclusion complexation of beta-cyclodextrin with edaravone (EDA). The results obtained with PM3 clearly indicate that the complexes formed are energetically driven; the B orientation (EDA entering into the cavity of beta-CD from its wide side) is found stabler than the A orientation (EDA entering into the cavity of beta-CD from its narrow side). The structures show several intermolecular hydrogen bond interactions that were studied on the basis of NBC analysis used to quantify the donor acceptor interactions between the guest molecules and beta-CD.

引用

页码：269 / 278

页数：10

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