A DFT study of sulforaphane adsorbed on M12O12(M=Be, Mg and Ca) nanocages

Abstract

To find an effective drug delivery system, the adsorption properties of sulforaphane (SF) drug on M12O12 (M=Be, Mg and Ca) nanocages were studied by using density functional theory (DFT). The adsorption energy, solvation energy, quantum chemical descriptors, thermodynamics properties and topological of complexes were carried out. The results shown that the adsorption of SF on nanocages was a cexothermic spontaneous process, and the absorption peaks of IR and UV spectra red shifted due to adsorption. The natural bond orbitals (NBO) analysis shown that charge flowed from nanocages to drug during the adsorption. In addition, the topology analysis shown that Van der Waals (VdW) interaction and hydrogen bonds were the main interactions between the drug and nanocages. Finally, the solvation calculation shown that the solvent phase environment was more favorable for drug adsorption on nanocages. This study suggested that Be12O12 nanocage can be used as a good drug delivery system for SF drug, and provides a meaningful theoretical guidance for the experimental development of SF drug delivery system based on M12O12 nanomaterials.