Theoretical study for quercetin/beta-cyclodextrin complexes:quantum chemical calculations based on the PM3 and ONIOM2 method

摘要

The inclusion interaction between quercetin and beta-cyclodextrin(beta-CD)binding site has been investigated,based on PM3 and ONIOM2 methods.The obtained results clearly indicate that the orientation in which the B ring of the guest molecule located near the secondary hydroxyls of the beta-CD cavity is preferred in the binding energy.Moreover,Analyses regarding the complex structures suggest that one hydrogen bond between 7-hydroxy group(OH)of quercetin and 6-OH of beta-CD is formed.This hydrogen bond interaction plays an important role in the bound quercetin/beta-CD complex.