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

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.