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| Structural characterization and molecular dynamics simulation of inclusion complex of large ring cyclodextrin and α- tocopherol |
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| DOI： |
| KeyWord:large ring cyclodextrin α- tocopherol inclusion complex molecular dynamics |
| FundProject:2021年国家自然科学基金面上项目（32172162）；2022年安徽省高等学校科学研究项目（自然科学类）（2022AH040276）；安徽省2022年高等学校省级质量工程项目食品检验检测技术专业教师教学创新团队（2022cxtd076） |
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| Abstract: |
| 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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