Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

The cyclodextrin (CD)-based supramolecular nanomedicines have attracted growing interest because of their superior characteristics, including desirable biocompatibility, low toxicity, unique molecular structure and easy functionalization. The smart structures of CD impart host-guest interaction for meeting the multifunctional needs of disease therapy. However, it faces challenges in formulation design and inclusion mechanism clarification of the functional supramolecular assemblies owing to the complicated structures and mechanisms. Fortunately, molecular docking helps the researchers to comprehend the interaction between the drug and the target molecule for achieving high-through screening from the database. In this review, we summarized the category and characteristics of molecular docking along with the properties and applications of CD. Significantly, we highlighted the application of molecular docking in elaborating molecular mechanisms and simulating complex structures at molecular levels. The issues and development of CD and molecular docking were also presented to provide beneficial reference and new insights for supramolecular nano-systems.