Study ofβ-cyclodextrin differential encapsulation of essential oil components by using mixture design and NIR:Encapsulation ofα-pinene,myrcene,and 3-carene as an example  

近红外光谱和混料实验设计研究β-环糊精差异化包封挥发油成分:以包合α-蒎烯、月桂烯和3-蒈烯为例

作　　者：Zhe Li Yuan Ding Hao Huang Kexin Wang Jiayi Wu Lin Zhu Zhenggen Liao Liangshan Ming 李哲;丁媛;黄浩;王可馨;吴嘉仪;朱琳;廖正根;明良山(江西中医药大学高等研究院中医基础理论分化发展研究中心,江西南昌330004;江西中医药大学现代中药制剂教育部重点实验室,江西南昌330004;赣南医学院药学院国家中药现代化工程技术研究中心-客家中医药资源研究分中心,江西赣州341000)

机构地区：[1]Institute for Advanced Study,Research Center for Differentiation and Development ofTCM Basic Theory',Jiangxi University of Chinese Medicine,Nanchang 330004,China [2]Key Laboratory of Preparation of Modern TCM,Ministry of Education,Jiangxi University of Chinese Medicine,Nanchang 330004,China [3]National Engineering Research Center for Modernization of TCM-Hakka Medical Resources Branch,School of Pharmacy,Gannan Medical University,Jiangxi,Ganzhou 341000,China

出　　处：《Journal of Chinese Pharmaceutical Sciences》2021年第6期524-537,共14页中国药学（英文版）

基　　金：National Natural Science Foundation of China (Grant No. 82003953);China Postdoctoral Science Foundation (Grant No. 2019M662278);Science and Technology Project of Education Department of Jiangxi Province (Grant No. GJJ190688, GJJ201252);Po stdoctoral Science Foundation of Jiangxi Province (Grant No. 2019KY42);Key Scientific Research Foundation of Jiangxi University of Traditional Chinese Medicine (Grant No. 2004/538200010402)。

摘　　要：The encapsulation of essential oil components in cyclodextrins(CDs)to form inclusion complexes(ICs)is an effective strategy for improving their stability and bioaccessibility.The aim of the present study was to obtain a deeper understanding of the encapsulation behavior of multi-components inβ-CD.Guest molecules ofα-pinene,myrcene,and 3-carene,having the same molecular weight,formed ICs withβ-CD by a freeze-drying method.A simplex lattice mixture design with 28 experiments was carried out.Statistical analysis was applied to analyze the encapsulation behavior of guest components,and quantitative models of guest components in ICs were constructed by coupling with near-infrared(NIR)spectroscopy and chemometrics analysis.Besides,the molecular docking technique was used to obtain the optimal conformation and explain the binding behavior of inclusion.The results suggested that the spatial structure and ratio of guest molecules were the key factors affecting the encapsulation effect.A non-destructive and rapid NIR analytical model for the guest component in ICs could be obtained by second derivative(2nd der)pretreatment.Collectively,the encapsulation of guest components inβ-CD was differentiated,and NIR could be used as a rapid and non-destructive tool for quantitative analysis of ICs.环糊精包封挥发油形成包合物是提高其稳定性和生物利用度的有效策略。本研究为了实现对多组分成分的包合过程进一步的理解,研究采用相同分子量的客体分子α-蒎烯、月桂烯和3-蒈烯与β-环糊精通过冷冻干燥形成包合物。研究设计了一个含有28次试验的单纯型格子混料实验,并通过统计学分析包合行为,由近红外光谱定量的模型。此外,利用分子对接技术获得包合物的最优构象并阐明包合行为。结果表明客体分子间的空间结构和占比是影响包封效率的关键因素;二阶导数法预处理法构建近红外模型,从而实现客体分子在包合物中的快速、无损的含量检测。总之,β-环糊精包封客体分子具有差异化,近红外光谱可以作为一种快速和无损的检测方法用于定量分析包合物的含量。

关 键 词：Inclusion complexes CYCLODEXTRIN Differential encapsulation NIR spectroscopy Molecular docking 

分 类 号：R283.6[医药卫生—中药学]