Pure and Applied Chemistry

Abstract: Cyclodextrins (CDs) attract much attention for industrial applications and academic research. A few experimental methods for determination of the binding constant between CD and a guest molecule were reviewed critically. A hydrophile–hydrophobe matching model for host–guest docking was proposed for estimation of the binding constant and the solution structure of the complex. Rather detailed solution structures of CD complexes were determined by proton NMR spectroscopy, aided by calculations of molecular mechanics and surface areas, and were used to analyze the binding constants. The binding constants of CDs with multi-site guests were analyzed on the basis of their solution structures. The working mechanisms and physicochemical predictions in a few pharmaceutical applications of CDs were proposed on the basis of detailed solution structures and accurate binding constants.