A MOLECULAR MODELING STUDY ON THE INTERACTION BETWEEN BETA-CYCLODEXTRIN AND SYNTHETIC PYRETROIDS

The interaction between four cycloprothrin derivatives and beta-cyclod extrin was investigated by means of molecular dynamics. Several in vac uo trajectories were calculated for each system imposing a 1:1 stoichi ometry. Moreover, for one particular guest-host couple, the 1:2 guest- host ratio was investigated. We also took into account the influence o f the solvent and of the temperature. The results account for the form ation of adducts which are stable at room temperature. The formation o f the adduct involves the phenyl groups of the guest molecules which m ainly interact with the hydrophobic cavity of the host by van der Waal s forces. (C) 1997 Elsevier Science Ltd.