Theoretical study of inclusion complexation of 3-amino-5-nitrobenzisothiazole with β-cyclodextrin

► In the first part, we use the MM+ force field of molecular mechanics in order to research the lowest energy structure of the inclusion complex of β-CD /3-amino-5-nitrobenzisothiazole. ► In the second part, superior levels of calculations were made such PM3, AM1, single point HF and DFT calculations in order to approach the ideal geometry. ► Provide further insight into the different complexation properties of the guest molecule.