Host–guest inclusion complexes between anticancer drugs and β-cyclodextrin: computational studies

In this paper we analyze the possibility of forming host–guest inclusion complexes between β-cyclodextrin (BCD) and several anticancer active principles, characterized by different mechanism of action, by atomistic molecular dynamics simulations. The trajectories of the insertion angles, rotation of the non-polar parts of the drugs inside the macrocycle and other geometrical features give detailed information on the dynamics of the complexes. The relative binding energies in all cases indicate possibilities of formation of inclusion complexes between BCD and the anticancer drugs either in a 1:1 or in a 2:2 stoichiometry.