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首页> 外文期刊>BioTechnology: An Indian Journal >Molecular simulation of ursolic acid/???3- cyclodextrin host-guest inclusion compounds under ultra high pressure
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Molecular simulation of ursolic acid/???3- cyclodextrin host-guest inclusion compounds under ultra high pressure

机译：熊糖酸的分子模拟/ ??? 3-环糊精宿主 - 客剂包裹化合物在超高压下

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摘要

Ursolic acid (UA) is a triterpenic acid compound a wide range of biological activities, but it has a very low water solubility. γ-cyclodextrin (γ-CD) can be used in order to increase water solubility of UA. To study the water solubility improve mechanism of UA and γ- cyclodextrin (γ-CD) inclusion compounds. Host-guest simulation system of UA and γ-CD under ultra high pressure is firstly investigated using molecular simulations. The results indicated that the most stable conformation is carboxyl of UA forward to smaller cavity of γ-CD and hydroxyl of UA to bigger cavity of γ-CD. In the inclusion compound, hydrogen bonds were formed between UA and γ-CD. In water environment, total energy and potential energy in 500 MPa is smaller than under normal pressure in 500MPa, the density is less than under normal pressure for that increased pressure can compress system volume. These demonstrate that ultra high pressure is a useful method for improve solubility of UA and γ-CD inclusion compounds.
机译：熊胆酸（UA）是三萜酸化合物各种生物活性，但它具有非常低的水溶性。可以使用γ-环糊精（γ-CD）以增加UA的水溶性。研究水溶性改善UA和γ-环糊精（γ-CD）包容化合物的机理。首先使用分子模拟研究超高压下的UA和γ-CD的宿主仿真系统。结果表明，最稳定的构象是uA的羧基向前至γ-Cd的γ-Cd和羟基的较大腔体γ-Cd的较大腔体。在包含化合物中，在UA和γ-Cd之间形成氢键。在水环境中，500MPa的总能量和潜在能量小于500MPa的常压下，密度小于正常压力，增加压力可以压缩系统体积。这些表明，超高压是改善UA和γ-CD包含化合物的溶解度的有用方法。

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