文献类型：期刊文献

英文题名：Prediction and Analysis of Quality Markers for Hedysari Radix Using Ultra-High-Performance Liquid Chromatography-Tandem Mass Spectrometry, Network Pharmacology, Molecular Dynamics, and Chemometrics

作者：Luo, Xudong[1,2];Li, Xinrong[3];Qi, Peng[4];Li, Chengyi[3]

第一作者：Luo, Xudong

通信作者：Li, CY[1];Qi, P[2]

机构：[1]Gansu Acad Agr Sci, Inst Chinese Herbal Med, Lanzhou, Peoples R China;[2]Gansu Prov Engn Lab Genet Improvement & Qual Contr, Lanzhou, Peoples R China;[3]Gansu Univ Chinese Med, Lanzhou, Peoples R China;[4]Gansu Prov Cent Hosp, Gansu Prov Maternal & Child Hlth Hosp, Dept Pharm, Lanzhou, Peoples R China

第一机构：Gansu Acad Agr Sci, Inst Chinese Herbal Med, Lanzhou, Peoples R China

通信机构：[1]corresponding author), Gansu Univ Chinese Med, Lanzhou, Peoples R China;[2]corresponding author), Gansu Prov Cent Hosp, Gansu Prov Maternal & Child Hlth Hosp, Dept Pharm, Lanzhou, Peoples R China.|[10735]甘肃中医药大学;

年份：2026

卷号：49

期号：4

外文期刊名：JOURNAL OF SEPARATION SCIENCE

收录：;EI(收录号：20261520456442);Scopus(收录号：2-s2.0-105034978380);WOS:【SCI-EXPANDED(收录号:WOS:001733050000001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (No. 82160730) and the Gansu Academy of Agricultural Sciences Academy-level Scientific Research Plan Project (No. 2026GAAS30).

语种：英文

外文关键词：chemometrics; Hedysari Radix; network pharmacology; quality marker; "rubbing strip" processed; traditional Chinese medicine; UHPLC-MS/MS

摘要：To establish a scientific and reliable quality evaluation method for Hedysari Radix (HR), this study investigated changes in chemical components before and after the "Rubbing strip" (RS) was processed based on Quality Marker (Q-Marker) theory. By integrating ultra-high-performance liquid chromatography-tandem mass spectrometry quantitative analysis, network pharmacology, molecular dynamics, and chemometrics to elucidate compositional variations and predict potential quality markers systematically. Results showed significantly increased contents of formononetin, calycosin, liquiritigenin, and gamma-aminobutyric acid after the RS was processed, while the contents of ononin, calycosin-7-glucoside, and vanillic acid were reduced. These findings suggest that RS processing may facilitate the transformation of isoflavone glycosides into aglycones through mechanochemical effects. Network pharmacology analysis further identified 10 immune-related compounds, including medicarpin, calycosin-7-glucoside, calycosin, ononin, and formononetin, as potential quality markers. Using chemometric methods such as hierarchical cluster analysis, principal component analysis, and Orthogonal partial least-squares discriminant analysis, robust discrimination models distinguishing RS from "Non-rubbing strip" samples were successfully developed based on the identified Q-Marker. This study, integrating chemical profiling and bioinformatics approaches, identified and predicted potential Q-Markers for HR, providing theoretical and methodological support for establishing a robust and scientifically quality evaluation system for HR.