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.
Originalsprache | Englisch |
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Seiten (von - bis) | 409-423 |
Seitenumfang | 15 |
Fachzeitschrift | Journal of Inclusion Phenomena |
Jahrgang | 36 |
Ausgabenummer | 4 |
DOIs | |
Publikationsstatus | Veröffentlicht - Apr. 2000 |
Extern publiziert | Ja |
IMC Forschungsschwerpunkte
- Medical biotechnology
ÖFOS 2012 - Österreichischen Systematik der Wissenschaftszweige
- 104022 Theoretische Chemie
- 104004 Chemische Biologie
- 304005 Medizinische Biotechnologie