Theoretical and Experimental Study of Inclusion Complexes of β-Cyclodextrins with Chalcone and 2′,4′-Dihydroxychalcone
- Sancho, Matias Israel
- Andujar, Sebastian Antonio
- Porasso, Rodolfo Daniel
- Enriz, Ricardo Daniel
DOIAbstract
The inclusion complexes formed by chalcone and 2′,4′-dihydroxychalcone with β-cyclodextrin have been studied combining experimental (phase solubility diagrams, Fourier transform infrared spectroscopy) and molecular modeling (molecular dynamics, quantum mechanics/molecular mechanics calculations) techniques. The formation constants of the complexes were determined at different temperatures, and the thermodynamic parameters of the process were obtained. The inclusion of chalcone in β-cyclodextrin is an exothermic process, while the inclusion of 2′,4′-dihydroxychalcone is endothermic. Free energy profiles, derived from umbrella sampling using molecular dynamics simulations, were constructed to analyze the binding affinity and the complexation ...
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