Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins

@article{Suzuki2000ClassicalQA,
  title={Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins},
  author={Takahiro Suzuki and Masaru Ishida and Walter M. F. Fabian},
  journal={Journal of computer-aided molecular design},
  year={2000},
  volume={14 7},
  pages={669-78}
}
The application of classical QSAR and molecular modeling analysis using Comparative Molecular Field Analysis (CoMFA) to the complexation of some natural and modified cyclodextrins (CDs) with guest molecules was examined. For 1:1 complexation systems between natural beta-CD, modified alpha-, beta-, and gamma-CD that bear one p-(dimethylamino)benzoyl (DMAB) moiety (DMAB-alpha-, beta-, and gamma-CDs) and guest molecules of widely varying chemical structures and properties, the binding constants of… CONTINUE READING