环糊精包合三丁酸甘油酯的分子机制研究  

Study on molecular mechanism of tributyrin encapsulated in cyclodextrins

作　　者：董雪 李兆丰[1,2] 顾正彪[1,2] 班宵逢[1,2] 洪雁[1,2] 程力[1,2] 李才明[1,2] DONG Xue;LI Zhaofeng;GU Zhengbiao;BAN Xiaofeng;HONG Yan;CHENG Li;LI Caiming(School of Food Science and Technology,Jiangnan University,Wuxi 214122,China;State Key Laboratory of Food Science and Technology,Jiangnan University,Wuxi 214122,China)

机构地区：[1]江南大学食品学院,江苏无锡214122 [2]江南大学食品科学与技术国家重点实验室,江苏无锡214122

出　　处：《食品与发酵工业》2024年第7期105-112,共8页Food and Fermentation Industries

基　　金：国家自然科学基金项目(32072171)。

摘　　要：以环糊精(cyclodextrin,CD)为主体,三丁酸甘油酯(tributyrin,TB)为客体,采用共沉淀法制备CD/TB包合物,通过核磁共振、相溶解度、等温滴定微量热及分子模拟对其包合机制进行研究。结果表明,单一环糊精(α-CD、β-CD、γ-CD)均可与三丁酸甘油酯形成包合比为1∶1的包合物,其中β-CD最适于包合三丁酸甘油酯;环糊精包合三丁酸甘油酯是自发进行的微放热过程,焓熵协同驱动促进环糊精包合三丁酸甘油酯,其中熵驱动在包合过程中占主导地位,疏水作用力为主要作用;复配环糊精(α-CD∶β-CD∶γ-CD=2∶7∶1,物质的量之比)包合三丁酸甘油酯过程中的熵变(24.3 cal/mol K)比单一环糊精(β-CD为17.8 cal/mol K)提高了36.52%,同时包合稳定常数提高了79.21%,说明复配环糊精可提供更多与三丁酸甘油酯分子尺寸相匹配的疏水空腔,包合能力更强,从而达到更稳定的包合效果;最终,通过解析单一环糊精包合三丁酸甘油酯的分子对接模型,推测出复配环糊精协同包合三丁酸甘油酯的包合构象。该研究为环糊精包合体系的机制研究提供了参考依据。To explore the inclusion mechanism of tributyrin(TB)capsulated by cyclodextrin(CD),the CD/TB inclusion complex was prepared by the coprecipitation method.The inclusion mechanism was investigated by 1H nuclear magretic resonance(1H NMR),phase solubility,isothermal titration calorimetry,and molecular simulation.Results showed thatα-,β-,andγ-cyclodextrin may form inclusion complexes with a ratio of 1∶1 with tributyrin,and theβ-cyclodextrin was the most suitable.The binding between cyclodextrin and tributyrin was a spontaneous exothermic process,and the inclusion process was synergistically driven by enthalpy and entropy,while entropy-drive was dominant and hydrophobic force played a major role.The entropy change of complex cyclodextrins(α-CD∶β-CD∶γ-CD=2∶7∶1,molar ratio)was increased by 36.52%than that of single cyclodextrin,and the stability constant of inclusion was increased by 79.21%,indicating that more hydrophobic cavities matching the size of tributyrin molecule could be provided and more stable inclusion effect could be achieved.Moreover,the inclusion conformation of tributyrin co-incorporated by complex cyclodextrins was inferred by analyzing the molecular docking model of a single cyclodextrin.This study provides a reference for the mechanism research of the cyclodextrin inclusion system.

关 键 词：环糊精 三丁酸甘油酯 ^(1)H核磁共振 包合机理 等温滴定微量热 分子模拟 

分 类 号：TS201.2[轻工技术与工程—食品科学]