Inclusion Complexation of Flavonoids with Cyclodextrin: Molecular Docking and Experimental Study

Abstract In our work, the inclusion ability and binding pattern of flavonoids (catechin, iso‐liquiritigenin, luteolin, puerarin, rutin, and curcumin) with β‐cyclodextrin (β‐CD) and curcumin (CUR) with CDs (α‐CD, β‐CD, γ‐CD, dimethyl‐β‐CD, Hydroxypropyl‐β‐CD, and glucosyl‐β‐CD) were studied by molecular docking. The results showed that CUR among the six flavonoids was more likely to form stable inclusion complexes with β‐CD, and the HP‐β‐CD is the most suitable for CUR inclusion among the 6 types of CD. Phase solubility studies showed that CUR with β‐CD or HP‐β‐CD, respectively, could form stable inclusion complexes in a stoichiometric ratio of 1 : 1. The CUR/β‐CD and CUR/HP‐β‐CD inclusion complexes (ICs) were prepared by freeze‐drying method. The successful preparation of IC was confirmed by SEM images, FT‐IR spectra, and TG‐DSC. The results of in vitro release showed that the release of CUR from IC prepared with β‐CD or HP‐β‐CD could be improved significantly, and the release effect of HP‐β‐CD was better than that of β‐CD. The inclusion with CD could be used to improve the solubility and bioavailability of CUR.