Inclusion Complexation of Acetanilide into the β-Cyclodextrin Nanocavity: A Computational Approach

Host–guest inclusion complexation of acetanilide (AA) into the β-cyclodextrin (β-CD) nano-hydrophobic cavity has been investigated using computational technique. Two different orientation of guest (AA) into host (β-CD) are considered for the inclusion of AA in to the nanocavity through the 2o rim of β-CD. The energy differences in the inclusion process are calculated using PM3 semi-empirical method. By the investigation of stabilization energies, it is found that the “orientation 1” in which the benzene ring of AA oriented towards 2o rim of β-CD nanocavity is the stable complex. The conclusions obtained from the computational analysis are in good correlation with the docking analysis.