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首页> 外文期刊>Beilstein journal of organic chemistry. >Theoretical study on β-cyclodextrin inclusion complexes with propiconazole and protonated propiconazole
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Theoretical study on β-cyclodextrin inclusion complexes with propiconazole and protonated propiconazole

机译：β-环糊精包合物与丙环唑和质子化丙环唑的理论研究

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摘要

The synthesis of the β-cyclodextrin/propiconazole nitrate inclusion complex and the advantages of the encapsulation of this drug were recently reported, but the experimental data only partially revealed the structure of the supramolecular complex due to the limitations in understanding the intermolecular association mechanism. The present work describes the equilibrium molecular geometries of β-cyclodextrin/propiconazole and β-cyclodextrin/protonated propiconazole, established by the AM1 and PM3 semi-empirical methods. The affinity between different parts of the guest molecule and the cyclodextrin cavity was studied considering that propiconazole possesses three residues able to be included into the host cavity through primary or secondary hydroxyl rims. The results have revealed that the most stable complex is formed when the azole residue of the propiconazole enters the cavity of the cyclodextrin through the narrow hydroxyl’s rim.
机译：最近报道了β-环糊精/硝酸丙环唑硝酸盐包合物的合成及其包封的优点，但由于对分子间缔合机理的理解有限，实验数据仅部分揭示了超分子络合物的结构。本工作描述了通过AM1和PM3半经验方法建立的β-环糊精/丙环唑和β-环糊精/质子化丙环唑的平衡分子几何结构。考虑到丙环唑具有三个可通过伯羟基或仲羟基边缘包含在宿主腔中的残基，研究了客体分子不同部分与环糊精腔之间的亲和力。结果表明，当丙环唑的唑残基通过狭窄的羟基边缘进入环糊精腔时，形成最稳定的配合物。

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