| Project/Area Number |
13680125
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
家政学一般(含衣・住環境)
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| Research Institution | Yamaguchi Prefectural University |
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Principal Investigator |
IHARA Yasuji Yamaguchi Prefecutural Univ., Department of Living Sciences, Professor, 生活科学部, 教授 (80106583)
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| Project Period (FY) |
2001 – 2003
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| Project Status |
Completed (Fiscal Year 2003)
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| Budget Amount *help |
¥3,400,000 (Direct Cost: ¥3,400,000)
Fiscal Year 2003: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2002: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2001: ¥1,700,000 (Direct Cost: ¥1,700,000)
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| Keywords | Environmental estrogens / Molecular Inclusion / Cyclodextrins / Molecular modeling studies / Electrostatic interaction / Receptor model / van der Waals forces / molecular orbital calculation / ホルモン / エストロゲン / 包接作用 / 分子力場計算 / 安定化エネルギー / ビスフェノールA / ダイオキシン類 / 分子軌道計算 / ベンジリデン型誘導体 |
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| Research Abstract |
The molecular inclusion of several environmental estrogens and other hormones with (β-, dimethy-β-, and trimethyl-β-cyclodextrins(CD) as receptor models in aqueous solution was investigated at different temperatures. The binding constants were calculated for each system imposing a 1:1 stoichiometry. Dimethyl-β-CD showed the highest binding constant among the three complexes. The fitness of the guest to the cavity of CD was suggested to affect the binding constant. Based on the temperature dependence of the binding constants at different temperatures, the entropy and enthalpy changes were calculated for the complex formation and contribution of entropy to the process was discussed. Molecular modeling studies were performed by means of Monte Carlo Simulation in order to determine the preferred complex formation of cyclodextrins and environmental estrogen molecules. The formation of the complex involves the phenyl group of the guest molecules which mainly interact with electrostatic interaction and hydrophobic interaction by van der Waals forces. Molecular mechanics(MM) calculations served to investigate the molecular inclusion. The more energetically stable complexes by inclusion with CD calculated based on semiempirical molecular orbital (MO) were obtained compared with CD and estrogen alone, respectively. The structural information about the preferred complex formation by inclusion from the MO calculations was also obtained and the results were compared with experimental data.
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