A molecular modeling study on the interaction between β-cyclodextrin and synthetic pyretroids

The interaction between four cycloprothrin derivatives and β-cyclodextrin was investigated by means of molecular dynamics. Several in vacuo trajectories were calculated for each system imposing a 1:1 stoichiometry. Moreover, for one particular guest-host couple, the 1:2 guest-host ratio was investigated. We also took into account the influence of the solvent and of the temperature. The results account for the formation of adducts which are stable at room temperature. The formation of the adduct involves the phenyl groups of the guest molecules which mainly interact with the hydrophobic cavity of the host by van der Waals forces.