The interaction between four cycloprothrin derivatives and beta-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.
A molecular modeling study on the interaction between beta-cyclodextrin and synthetic pyretroids / Deiana, Salvatore Andrea; Pintore, M; Delogu, G; Gessa, C.; Manunza, Bruno Mario Luigi. - In: CARBOHYDRATE RESEARCH. - ISSN 0008-6215. - 300:1(1997), pp. 89-93. [10.1016/S0008-6215(97)00028-1]
A molecular modeling study on the interaction between beta-cyclodextrin and synthetic pyretroids
DEIANA, Salvatore Andrea;MANUNZA, Bruno Mario Luigi
1997-01-01
Abstract
The interaction between four cycloprothrin derivatives and beta-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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
