Interaction Energy Analysis for Drug-Cyclodextrin Inclusion Complexes in Aqueous Solutions

Authors

  • Masao Fujisawa Kinki University Department of Biotechnological Science
  • Takanobu Yasukuni Kinki University
  • Hirohito Ikeda Fukuoka University
  • Miho Yukawa Fukuoka University
  • Hatsumi Aki Fukuoka University
  • Takayoshi Kimura 3Kinki University

DOI:

https://doi.org/10.6000/1929-5030.2012.01.02.9

Keywords:

Binding free energy, energy decomposition, drug-cyclodextrin complex, dispersion force, interaction energy

Abstract

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.

Author Biographies

Takanobu Yasukuni, Kinki University

Department of Biotechnological Science

Hirohito Ikeda, Fukuoka University

Department of Pharmaceutical Science

Miho Yukawa, Fukuoka University

Department of Pharmaceutical Science

Hatsumi Aki, Fukuoka University

Department of Pharmaceutical Science

Takayoshi Kimura, 3Kinki University

Department of Chemistry

References


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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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General Articles