Inclusion complexes of flavonols with β- and γ-cyclodextrins: a molecular docking study
Cyclodextrins (CDs) have widely been used as food products, textiles, and pharmaceutics due to their ability to incorporate or adsorb the guest molecules into their central hydrophobic cavity. In recent years, CDs have also attracted growing interest as drug-delivery carriers because of their good biocompatibility, low toxicity, and easy functionalization. Moreover, encapsulation of aromatic guest molecules into CDs increases their solubility in water, expanding their scope and applications. Commonly used CDs contain six-to-eight glucopyranose units, classified as α-, β- and γ-CDs, respectively. Molecular docking is a promising tool for rapid screening of favorable 3D structures formed between a CD host and a guest molecule. However, a crucial limitation of commonly used molecular docking approaches is that, while allowing extensive sampling of guest conformations, they keep a rigid structure of a CD macrocycle.