A molecular dynamics investigation on the inclusion of chiral agrochemical molecules in β-cyclodextrin. Complexes with dichlorprop, 2-phenoxypropionic acid and dioxabenzofos

Abstract

Cyclodextrins are a group of cyclic oligosaccharides with a ring, basket-like structure. These compounds are able to include several kinds of molecules into their internal cavity, leading to important modifications of the properties of the guest compound. The interaction between β-cyclodextrin and the R and S enantiomers of dichlorprop, 2-phenoxypropionic acid and dioxabenzofos was investigated by means of molecular dynamics (MD). Several in vacuo trajectories were calculated for each system imposing a 1 : 1 stoichiometry. The results account for the formation of adducts which are stable at room temperature. The analysis of statistical data from the MD runs shows that dioxabenzofos exhibits the weakest interaction in the series studied and that the R and S enantiomers of dichlorprop and phenoxypropionic acid interact in a different fashion with the host molecule.