A method for predicting the free energies of complexation between β-cyclodextrin and guest molecules

Christian Th Klein, Dieter Polheim, Helmut Viernstein, Peter Wolschann

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

Abstract

In the present work, linear regression models for the prediction of the free energies of complexation between guest molecules and β-cyclodextrin are deduced. For 70 compounds (mostly pharmaca), the experimentally determined 1 : 1 stability constants are transformed into the respective free energies, which are then correlated with molecular descriptors. The statistically significant descriptors, which lead to models with remarkable predictive power, indicate that besides volume, shape and lipophilicity, which have the largest contribution to the complexation energy, complexation is also significantly influenced by the flexibility and the hydrogen bonding capacity of the guest molecule.

OriginalspracheEnglisch
Seiten (von - bis)409-423
Seitenumfang15
FachzeitschriftJournal of Inclusion Phenomena
Jahrgang36
Ausgabenummer4
DOIs
PublikationsstatusVeröffentlicht - Apr. 2000
Extern publiziertJa

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