Quality Evaluation of Polygonum chinense From Different Origins Based on UPLC‐MS/MS, Chemical Pattern Recognition, Network Pharmacology, and Molecular Docking
Yuchen Shen, Xiuqi Yu, Zhonghua Dai, Fengfeng XieIntroduction
Polygonum chinense L . (PCL) is a widely utilized traditional medicinal herb among the Zhuang ethnic group, as documented in the “Quality Standards of Zhuang Ethnic Medicine in Guangxi Zhuang Autonomous Region.” This plant is renowned for its therapeutic properties, including heat‐clearing, dampness elimination, blood cooling, and detoxification. It exhibits notable hepatoprotective, anti‐inflammatory, antibacterial, and antioxidant activities. Currently, it is of great importance to elucidate the chemical composition differences of PCL from different origins and to reveal its material basis and potential mechanism of action against liver fibrosis.
Objectives
This study aims to investigate the chemical composition variations of PCL from diverse origins and to reveal its potential material basis and mechanism of action against liver fibrosis.
Methods
Ten batches of PCL samples were analyzed using nontargeted metabolomics through using ultraperformance liquid chromatography–tandem mass spectrometry (UPLC‐MS/MS). Differential metabolites were identified and structurally characterized based on secondary mass spectrometry fragmentation patterns, in conjunction with multivariate statistical analysis. Additionally, network pharmacology and molecular docking methodologies were employed to predict the principal active constituents, potential targets, and signaling pathways implicated in its antiliver fibrosis effects.
Results
A total of 37 differential metabolites were identified, primarily including flavonoids (e.g., pinocembrin and catechin), phenolic acids (e.g., syringic acid and 3‐O‐galloyl‐β‐D‐glucose), and other compounds (e.g., pilosine). The samples were categorized into three distinct groups based on compositional variations. Network pharmacology analysis suggested that PCL may exert antiliver fibrosis effects by targeting key proteins, such as GAPDH, AKT1, and TNF, through multiple components (e.g., 3‐O‐galloyl‐epiafzelechin‐(4b‐ > 6)‐epigallocatechin‐3‐O‐gallate), thereby regulating signaling pathways, such as PI3K/Akt and EGFR. Molecular docking indicated that the core components exhibit a strong binding affinity with the target proteins.
Conclusion
This study clarifies the pharmacodynamic material basis of PCL and reveals its multicomponent, multitarget mechanism against liver fibrosis, providing a scientific foundation for its further development and application.