A new Cs-γ-CD-MOF material obtained in colourless large crystals and with a three-dimensional porous structure containing coordinated by cesium ions and γ-cyclodextrin was synthesised by an improved vapour diffusion method. The chemical formula of the Cs-γ-CD-MOF material was C24H34CsO20, with the I 4 space group. Compared with the traditional solvent vapour diffusion method (7 days), this method is advantageous for rapid crystal formation (1 day). Simultaneously, the drug adsortion capacity of γ-CD and Cs-γ-CD-MOFs for myricetin was compared and the results indicated that Cs-γ-CD-MOFs (280.05 mg g−1) have a higher drug adsorption capacity than γ-CD (142.92 mg g−1). Finally, the energy and conformation of the Cs-γ-CD-MOF material for adsorbing the drug myricetin were obtained through molecular docking. A new Cs-γ-CD-MOF material was synthesised by an improved gas vapour diffusion method. The adsorption capacity of γ-CD (142.92 mg g−1) and Cs-γ-CD-MOFs (280.05 mg g−1) for myricetin was compared. The energy and conformation of the adsorption of myricetin on Cs-γ-CD-MOFs were obtained by molecular docking. [ABSTRACT FROM AUTHOR]