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

✍ Scribed by Madi Fatiha; D.E. Khatmi; L. Largate

• Book ID: 103836182
• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 959 KB
• Volume: 154
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2010.03.004

✦ Synopsis

The formation of the inclusion complex of sulconazole with β-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 β-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/ β-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.