Interactions of Some Organic Compounds with alpha-,beta-and gamma-Cyclodextrins:A Molecular Mechanics Study

摘要

In the present work,molecular mechanics calculations using amber force field were conducted to study the complexation of some organic compounds varied in structure and functional groups with alpha-,beta-and gamma-cyclodextrins to evaluate host-guest binding energies.Results indicate that guest-host interactions have a significant role as a driving force in complex formation but not the dominant one.Also mode of solute interaction with cyclodextrin in the optimal complex geometry are not the same for different types of cyclodextrins.Results also indicate that relaxation of the macro-cycle structure of the host is important as a driving force for complexation with a-and p-cyclodextrins,where for gamma-cyclodextrin,this factor is low.