Determination of Differentiating Markers in Coicis Semen From Multi-Sources Based on Structural Similarity Classification Coupled With UPCC-Xevo G2-XS QTOF.

Ruyi Zhu,Kuilong Wang,Gang Cao,Xiaofen Xu,Xin Wu,Qiyuan Shan

doi:10.3389/fphar.2020.549181

Abstract

Coicis semen, a medicinal food, is derived from the dried and mature seeds of Coix lacryma-jobi L. var. ma-yuen (Rom.Caill.) Stapf, a member of the Gramineae family. Lipids are its main constituents. Previous literature reported that coicis semen contains twenty triglycerides and twelve diglycerides. However, we identified thirty-five triglycerides, sixteen diglycerides, four monoglycerides, and two sterols under the preoptimized conditions of UPCC-Xevo G2-XS QTOF combined with a personalized TCM database. Furthermore, we successfully determined glycerol trioleate content to evaluate quality differences. Finally, we identified the fatty acid compositions of seven out of nine differential markers via Progenesis QI using principal component analysis, orthogonal projection to latent structures–discriminant analysis, and the LipidMaps database. In addition, we applied a software-based classification, a method that was previously developed by our team, to verify and predict structurally similar compounds. Our findings confirmed that UPCC-Xevo G2-XS QTOF combined with software-based group classification could be used as an efficient method for exploring the potential lipid markers of seed medicine.

Highlights

Common sense dictates that various natural ingredients exist in TCM
The established analytical method fully demonstrated that ACQUITY UPCC enabled the fast and efficient chromatographic separation of lipids in coicis semen
Xevo G2-XS QTOF combined with LockSpray real-time external standard mass calibration technology ensured mass accuracy

Summary

Introduction

Common sense dictates that various natural ingredients exist in TCM. Most reports on the active components of TCM have focused on polysaccharides, alkaloids, and flavonoids. Fatty oils are widely available ingredients of herbs, and the limited attention that they have received may restrict their further development and application. Fatty oils can be obtained as an active ingredient from animals and plants (Liu et al, 2015; Chen et al, 2016; Hong et al, 2016). A number of TCM contain fatty oils, which are mainly derived from the seeds and fruits of herbs. Diverse fatty oils comprise of glycerol and different types of saturated, monounsaturated, and polyunsaturated fatty acids that each exert therapeutic effects

Methods

Results

Conclusion