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Article

Discovery of Hepatotoxic Equivalent Markers and Mechanism of Polygonum multiflorum Thunb. by Metabolomics Coupled with Molecular Docking

by
Yinhuan Zhang
1,2,
Lirong Liu
1,2,
Menghan Feng
1,2,
Hao Wu
1,2,
Yihang Dai
1,2,
Zhixin Jia
2,3,
Cong Fang
1,2,
Mingyan Liu
1,2,
Xiaoning Yan
1,2,
Meixia Zhu
1,2,
Beibei Huang
1,2,
Biqiong Qu
1,2 and
Hongbin Xiao
2,3,*
1
School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China
2
Research Center of Chinese Medicine Analysis and Transformation, Beijing University of Chinese Medicine, Beijing 100029, China
3
Beijing Research Institute of Chinese Medicine, Beijing University of Chinese Medicine, Beijing100029, China
*
Author to whom correspondence should be addressed.
Molecules 2023, 28(1), 25; https://doi.org/10.3390/molecules28010025
Submission received: 30 October 2022 / Revised: 13 December 2022 / Accepted: 17 December 2022 / Published: 21 December 2022
(This article belongs to the Special Issue The Pharmacological Properties and Therapeutic Use of Natural Products)
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Abstract

Polygonum multiflorum Thunb. (PMT), a commonly used Chinese herbal medicine for treating diseases such as poisoning and white hair, has attracted constant attention due to the frequent occurrence of liver injury incidents. To date, its hepatotoxic equivalent markers (HEMs) and potential hepatotoxic mechanisms are still unclear. In order to clarify the HEMs of PMT and further explore the potential mechanisms of hepatotoxicity, firstly, the chemical constituents in PMT extract were globally characterized, and the fingerprints of PMT extracts were established along with the detection of their hepatotoxicity in vivo. Then, the correlations between hepatotoxic features and component contents were modeled by chemometrics to screen HEMs of PMT, which were then further evaluated. Finally, the hepatotoxic mechanisms of PMT were investigated using liver metabolomics and molecular docking. The results show that the chemical combination of 2,3,5,4-tetrahydroxystilbene-2-O-β-D-glucoside (TSG) and emodin-8-O-glucoside (EG) was discovered as the HEMs of PMT through pre-screening and verifying process. Liver metabolomics revealed that PMT caused liver injury by interfering with purine metabolism, which might be related to mitochondrial function disorder and oxidative injury via the up-regulations of xanthosine and xanthine, and the down-regulation of 5′ nucleotidase (NT5E) and adenylate kinase 2 (AK2). This study not only found that the HEMs of PMT were TSG and EG, but also clarified that PMT might affect purine metabolism to induce liver injury, which contributed to our understanding of the underlying mechanisms of PMT hepatotoxicity.
Keywords: Polygonum multiflorum Thunb.; hepatotoxic equivalent markers; liver injury; metabolomics; hepatotoxic mechanism Polygonum multiflorum Thunb.; hepatotoxic equivalent markers; liver injury; metabolomics; hepatotoxic mechanism

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MDPI and ACS Style

Zhang, Y.; Liu, L.; Feng, M.; Wu, H.; Dai, Y.; Jia, Z.; Fang, C.; Liu, M.; Yan, X.; Zhu, M.; et al. Discovery of Hepatotoxic Equivalent Markers and Mechanism of Polygonum multiflorum Thunb. by Metabolomics Coupled with Molecular Docking. Molecules 2023, 28, 25. https://doi.org/10.3390/molecules28010025

AMA Style

Zhang Y, Liu L, Feng M, Wu H, Dai Y, Jia Z, Fang C, Liu M, Yan X, Zhu M, et al. Discovery of Hepatotoxic Equivalent Markers and Mechanism of Polygonum multiflorum Thunb. by Metabolomics Coupled with Molecular Docking. Molecules. 2023; 28(1):25. https://doi.org/10.3390/molecules28010025

Chicago/Turabian Style

Zhang, Yinhuan, Lirong Liu, Menghan Feng, Hao Wu, Yihang Dai, Zhixin Jia, Cong Fang, Mingyan Liu, Xiaoning Yan, Meixia Zhu, and et al. 2023. "Discovery of Hepatotoxic Equivalent Markers and Mechanism of Polygonum multiflorum Thunb. by Metabolomics Coupled with Molecular Docking" Molecules 28, no. 1: 25. https://doi.org/10.3390/molecules28010025

APA Style

Zhang, Y., Liu, L., Feng, M., Wu, H., Dai, Y., Jia, Z., Fang, C., Liu, M., Yan, X., Zhu, M., Huang, B., Qu, B., & Xiao, H. (2023). Discovery of Hepatotoxic Equivalent Markers and Mechanism of Polygonum multiflorum Thunb. by Metabolomics Coupled with Molecular Docking. Molecules, 28(1), 25. https://doi.org/10.3390/molecules28010025

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