Abstract
In the present work, linear regression models for theprediction of the free energies of complexationbetween guest molecules and β-cyclodextrin arededuced. For 70 compounds (mostly pharmaca), theexperimentally determined 1 : 1 stability constants aretransformed into the respective free energies, whichare then correlated with molecular descriptors.
The statistically significant descriptors, which leadto models with remarkable predictive power, indicatethat besides volume, shape and lipophilicity, whichhave the largest contribution to the complexationenergy, complexation is also significantly influencedby the flexibility and the hydrogen bonding capacityof the guest molecule.
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Klein, C.T., Polheim, D., Viernstein, H. et al. A Method for Predicting the Free Energies of Complexation between β-Cyclodextrin and Guest Molecules. Journal of Inclusion Phenomena 36, 409–423 (2000). https://doi.org/10.1023/A:1008063412529
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DOI: https://doi.org/10.1023/A:1008063412529