Journal of Chinese Pharmaceutical Sciences ›› 2021, Vol. 30 ›› Issue (6): 524-537.DOI: 10.5246/jcps.2021.06.041

• Original articles • Previous Articles     Next Articles

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

Zhe Li1,2, Yuan Ding1, Hao Huang3, Kexin Wang1, Jiayi Wu1, Lin Zhu2, Zhenggen Liao2, Liangshan Ming1,2,3,*()   

  1. 1 Institute for Advanced Study, Research Center for Differentiation and Development of TCM 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
  • Received:2020-06-22 Revised:2020-10-15 Accepted:2021-12-01 Online:2021-06-29 Published:2021-06-29
  • Contact: Liangshan Ming


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 in β-CD. Guest molecules of α-pinene, myrcene, and 3-carene, having the same molecular weight, formed ICs with β-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 in β-CD was differentiated, and NIR could be used as a rapid and non-destructive tool for quantitative analysis of ICs.

Key words: Inclusion complexes, Cyclodextrin, Differential encapsulation, NIR spectroscopy, Molecular docking