Zhongguo youzhi (May 2023)

大环糊精与α-生育酚包合物的结构表征 及分子动力学模拟Structural characterization and molecular dynamics simulation of inclusion complex of large ring cyclodextrin and α- tocopherol

  • 曹川1,2，邓昌月2，宣凤琴1，周裔彬2 CAO Chuan1,2, DENG Changyue2, XUAN Fengqin1, ZHOU Yibin2

DOI
https://doi.org/10.19902/j.cnki.zgyz.1003-7969.220085
Journal volume & issue
Vol. 48, no. 5
pp. 49 – 55

Abstract

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为探讨大环糊精（LRCD）对目标化合物的封装效果，采用LRCD对α-生育酚进行包合，对包合物进行了傅里叶红外（FTIR）和核磁共振氢谱（1H NMR）表征，并通过分子动力学（MD）模拟技术，对聚合度为9、10、14和26的LRCD与α-生育酚形成包合物的过程进行模拟，通过分析包合过程中包合物的构象、均方根偏差（RMSD）、回转半径（Rg）变化考察包合物的稳定性，同时分析包合过程中LRCD与α-生育酚之间的相互作用能。结果表明：FTIR、1H NMR证实了包合物的形成；不同聚合度的LRCD空间构象呈不同的环状结构，在对α-生育酚包合过程中，随着模拟时间的延长，LRCD的环状结构随α-生育酚分子的变化不断变化，并最终将α-生育酚包合至LRCD环状结构中，此过程中包合物的RMSD和Rg趋于稳定，最终形成稳定的包合物；LRCD与α-生育酚形成稳定的包合物主要靠二者之间的静电相互作用。该研究可以为利用LRCD作为食品和工业中香气/香精化合物封装的潜在固体基质载体提供参考。 To investigate the encapsulation effect of large ring cyclodextrin (LRCD) on the target compounds, LRCD was used to encapsulate α-tocopherol, and the inclusion complex was characterized by Fourier infrared (FTIR) and nuclear magnetic resonance hydrogen spectroscopy (1H NMR), and the formation of inclusion complexes between LRCD and α-tocopherol with polymerization degrees of 9, 10, 14 and 26 was simulated by molecular dynamics (MD) simulation technique. The stability of the inclusion complexes was investigated by analyzing the conformation, root mean square deviation (RMSD) and radius of gyration (Rg) changes during the inclusion process, and the interaction energy between LRCD and α-tocopherol during the inclusion process was also analyzed. The results showed that FTIR and 1H NMR confirmed the formation of inclusion complexes. The spatial conformation of LRCD with different degrees of polymerization showed different ring structures, and the ring structure of LRCD changed continuously with changes of α-tocopherol molecules during the encapsulation of α-tocopherol with the extension of simulation time, and finally encapsulated α-tocopherol into the ring structure of LRCD, during which the RMSD and Rg of the inclusion complex tended to stabilize and the final inclusion complex was stabe. LRCD and α-tocopherol could form stable inclusion complexes mainly by the electrostatic interaction between them. The study may provide a reference for using LRCD as a potential solid matrix carrier for encapsulation of aroma/flavor compounds in food and industry.

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