Metabolic Profiling, Antioxidant Activity, and Mechanistic Insights of Chicory from Northern and Southern China: Integrating Metabolomics, Machine Learning, Molecular Docking, Molecular Dynamics Simulations, and In Vitro Assays
- 1College of Chinese Materia Medica, Chongqing College of Traditional Chinese Medicine, Chongqing 402760, China
- 2iHuman Institute, ShanghaiTech University, Shanghai 201210, China
- 3Center for Technology Industry Development, Chongqing Medical and Pharmaceutical College, Chongqing 401331, China
Abstract
Chicory is a traditional food–medicinal plant, and its antioxidant efficacy has been recognized. However, the specific differences in the metabolic characteristics and antioxidant activity of chicory caused by geographical differences remain unclear. In this study, a total of 64 volatile components and 35 non-volatile components of northern and southern chicory were identified. Chemometric combined with machine learning was applied to screen 8 volatile and 7 non-volatile potential chemical biomarkers. Furthermore, the core targets of the chicory antioxidant were revealed by network pharmacology prediction combined with molecular docking and molecular dynamics simulation. The results of in vitro antioxidant assays illuminated that the antioxidant activity of northern chicory was significantly stronger than that of the southern samples (p < 0.01). This study reveals that geographical environments may affect the metabolites and antioxidant activity in chicory by regulating secondary metabolism, and it also provides a scientific basis for the application of chicory as a natural antioxidant in functional foods.
Related
- Untargeted metabolomics and antioxidant responses reveal tissue- and species-specific metabolic profiles in three Epimedium species
- Integrated Metabolomics Identifies Mitochondrial Dysfunction, Oxidative Membrane Remodeling, and Reduced Lipophilic Antioxidant Defenses in First-Episode Simple Dysmood Disorder
- NMR metabolomics for cardiovascular-kidney-metabolic risk stratification in an integrated healthcare system
- Serum metabolomics identifies ganglioside dysregulation and pyruvate dehydrogenase complex–related metabolic disturbances in pediatric drug-resistant epilepsy
- The new frontier of newborn screening: integrating genomics, metabolomics, and data science for inborn errors of metabolism
BibTeX
@article{he2026metabolic,
title = {{Metabolic Profiling, Antioxidant Activity, and Mechanistic Insights of Chicory from Northern and Southern China: Integrating Metabolomics, Machine Learning, Molecular Docking, Molecular Dynamics Simulations, and In Vitro Assays}},
author = {Dan He and Yaxuan Li and Jiarun Zhang and Qilin Yang and Wanjia Lian and Jin Li and Lin Yang},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31203790},
url = {https://www.mdpi.com/1420-3049/31/20/3790},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Metabolic Profiling, Antioxidant Activity, and Mechanistic Insights of Chicory from Northern and Southern China: Integrating Metabolomics, Machine Learning, Molecular Docking, Molecular Dynamics Simulations, and In Vitro Assays
AU - Dan He
AU - Yaxuan Li
AU - Jiarun Zhang
AU - Qilin Yang
AU - Wanjia Lian
AU - Jin Li
AU - Lin Yang
PY - 2026
DA - 2026/10/01
JO - Molecules
DO - 10.3390/molecules31203790
UR - https://www.mdpi.com/1420-3049/31/20/3790
AB - Chicory is a traditional food–medicinal plant, and its antioxidant efficacy has been recognized. However, the specific differences in the metabolic characteristics and antioxidant activity of chicory caused by geographical differences remain unclear. In this study, a total of 64 volatile components and 35 non-volatile components of northern and southern chicory were identified. Chemometric combined with machine learning was applied to screen 8 volatile and 7 non-volatile potential chemical biomarkers. Furthermore, the core targets of the chicory antioxidant were revealed by network pharmacology prediction combined with molecular docking and molecular dynamics simulation. The results of in vitro antioxidant assays illuminated that the antioxidant activity of northern chicory was significantly stronger than that of the southern samples (p < 0.01). This study reveals that geographical environments may affect the metabolites and antioxidant activity in chicory by regulating secondary metabolism, and it also provides a scientific basis for the application of chicory as a natural antioxidant in functional foods.
SN - 1420-3049
ER -