Interaction Energy Analysis for Drug-Cyclodextrin Inclusion Complexes in Aqueous Solutions
DOI:
https://doi.org/10.6000/1929-5030.2012.01.02.9Keywords:
Binding free energy, energy decomposition, drug-cyclodextrin complex, dispersion force, interaction energyAbstract
It is vital to elucidate the role of asymmetric intermolecular interactions resulting from the stereospecific structures of molecules in order to understand the mechanisms of chemical and biochemical reactions such as enzyme-substrate reactions, antigen-antibody reactions, etc. In order to reveal the mechanism of the inclusion phenomenon for b-cyclodextrin (CD)-ampicillin complexes and b-CD-ibuprofen complexes, binding free energies were determined using molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) analysis. To clarify the details of the interaction energies of these complexes, pair interaction energy decomposition analysis (PIEDA) was carried out. The direction of inclusion of drugs into b-CD cavities was clarified on the basis of results obtained using the above-mentioned methods.
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Published
2012-12-31
How to Cite
Fujisawa, M., Yasukuni, T., Ikeda, H., Yukawa, M., Aki, H., & Kimura, T. (2012). Interaction Energy Analysis for Drug-Cyclodextrin Inclusion Complexes in Aqueous Solutions. Journal of Applied Solution Chemistry and Modeling, 1(2), 132–138. https://doi.org/10.6000/1929-5030.2012.01.02.9
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