A new strategy for the construction of β-cyclodextrin-based magnetic nanocarriers: a molecular docking technique

Herein, Fe3O4 magnetic nanoparticles (CD-MNPs, CM-CD-MNPs and MA-CD-MNPs) surface-modified with β-cyclodextrin (β-CD) and its derivatives, carboxymethyl-β-CD (CM-β-CD) and maleated-β-CD (MA-β-CD), respectively, were successfully synthesized via a layer-by-layer method, and the resulting nanocarriers possessed good magnetic character and biocompatibility. Using carmofur as a model drug, the results of loading and release experiments indicate that these magnetic nanocarriers can serve as targeted drug delivery systems in the future, and the loading capacity and release behaviour are highly dependent on the surface properties of the nanocarriers. Based on the molecular docking technique, for the first time, the correlation between the lowest binding energy (ΔGbinding) of the inclusion complex and the loading and release performances of the corresponding magnetic nanocarriers was investigated to establish a method to fast select an effective β-CD-based surface coating for the construction of high-performance magnetic nanocarriers. The results revealed a ΔGbinding-dependent manner demonstrating that the magnetic nanocarriers surface modified with the cyclodextrin unit with a larger absolute value of ΔGbinding would possess better loading and release performances. This encouraging result suggested that the ΔGbinding obtained from molecular docking could provide a significant reference for the fast selection of an effective surface coating during the construction of high-performance β-CD-based magnetic nanocarriers. Although it is clear that the present study should be considered only as a preliminary study, the good results obtained herein demonstrate the feasibility of this new type of approach.