GC-MS Fingerprinting Combined with Chemometric Methods Reveals Key Bioactive Components in Acori Tatarinowii Rhizoma.

Wenbin Liu,Zhongquan Xin,Dabing Ren,Lunzhao Yi,Bingyang Zhang

doi:10.3390/ijms18071342

Abstract

This present study aims to identify the key bioactive components in acorus tatarinowii rhizoma (ATR), a traditional Chinese medicine (TCM) with various bioactivities. Partial least squares regression (PLSR) was employed to describe the relationship between the radical scavenging activity and the volatile components. The PLSR model was improved by outlier elimination and variable selection and was evaluated by 10-fold cross-validation and external validation in this study. Based on the PLSR model, eleven chemical components were identified as the key bioactive components by variable importance in projection. The final PLS regression model with these components has good predictive ability. The Q2 was 0.8284, and the root mean square error for prediction was 2.9641. The results indicated that the eleven components could be a pattern to predict the radical scavenging activity of ATR. In addition, we did not find any specific relationship between the radical scavenging ability and the habitat of the ATRs. This study proposed an efficient strategy to predict bioactive components using the combination of quantitative chromatography fingerprints and PLS regression, and has potential perspective for screening bioactive components in complex analytical systems, such as TCM.

Highlights

Acori tatarinowii rhizoma (ATR) is a traditional Chinese medicine (TCM) used for thousands of years because of its low toxicity and various bioactivities
Most studies only evaluated the antioxidant activity of plant extracts or certain chemical components; whether these components are the key antioxidants in the extracts remains poorly understood
The chromatographic fingerprints of 49 ATR samples were obtained by gas chromatography–mass spectrometry (GC-MS) analysis and were used to reflect the complexity of volatile chemical components

Summary

Introduction

Acori tatarinowii rhizoma (ATR) is a traditional Chinese medicine (TCM) used for thousands of years because of its low toxicity and various bioactivities. Many studies reported the significant clinical effect of ATR for the treatment of diseases, such as epilepsy [1,2] nervous disorders [3,4,5,6], depression [4], cancers [7], skin diseases [8], and Alzheimer’s disease [9]. The studies on the antioxidants in food, plant materials, and TCMs recently attracted increasing attention [12,13]. Most studies only evaluated the antioxidant activity of plant extracts or certain chemical components; whether these components are the key antioxidants in the extracts remains poorly understood. Many reports have proven the antioxidant activities of volatile oils in ATR [14]. The specific components responsible for these bioactivities remain unknown

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Conclusion