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

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.