Theoretical approach in the study of the inclusion processes of sulconazole with β-cyclodextrin

被引：17

作者：

Fatiha, Madi ^{[1
]}

Khatmi, D. E. ^{[1
]}

Largate, L. ^{[1
]}

机构：

[1] Guelmas Univ, Fac Sci, Dept Chem, Guelma, Algeria

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2010年 / 154卷 / 01期

关键词：

beta-cyclodextrin; Sulconazole; MM; PM3; AM1; AQUEOUS-SOLUTION; COMPLEXES; PM3; BINDING; AM1;

D O I：

10.1016/j.molliq.2010.03.004

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：

The formation of the inclusion complex of sulconazole with beta-CD has been studied theoretically using MM+ force field, AM1,PM3, HF/3-21G and B3LYP/3-21G theories. In this study we took into account only the stoichiometry 1:1. The penetration of sulconazol in the cavity of the beta-cyclodextrin can be done according two orientations, A and B. In A orientation, the imidazole was introduced firstly however when it was introduced in the last the orientation is named, B. The results indicate that the complexation of sulconazole/beta-CD with A orientation is significantly more favorable than that of B orientation. The negative complexation energy calculated suggests that the inclusion complexes are stable. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

共 30 条

[1] Theoretical AM1 studies of inclusion complexes of alpha- and beta-cyclodextrins with methylated benzoic acids and phenol, and gamma-cyclodextrin with buckminsterfullerene [J].