A Comprehensive Analysis of Volatile and Nonvolatile Components in Berberis fortunei and Its Inhibition Against HT29 Colorectal Cancer Cells Through GC-IMS, LC-QTOF-MS, and Docking-Based Network Analysis.

Introduction: Berberis fortunei Lindl. (BF) is a medicinal plant widely utilized in East Asia. However, the chemical components present in its roots, stems, and leaves have not been systematically analyzed and compared. The specific active ingredients that inhibit HT29 colorectal cancer cells are still unclear.

Objective: The aim of this study is to comprehensively analyze the chemical compositions of BF's roots, stems, and leaves and to evaluate their biological function against HT29 cells.

Methodology: GC-IMS and LC-QTOF-MS were employed to analyze the volatile and nonvolatile components of BF, respectively. The MTT assay was used to evaluate the inhibitory effects of extracts and compounds from BF on HT29 cells. A network analysis based on molecular docking was conducted to identify the potential targets of compounds.

Results: A total of 77 volatile components and 116 nonvolatile components were identified in the roots, stems, and leaves of BF. The inhibitory activity of different parts of BF against HT29 cells followed the order: roots > stems > leaves. Protoberberine-type alkaloids showed more pronounced effects at 24 h, whereas bisbenzylisoquinoline-type alkaloids demonstrated stronger activity at 48 h. Network analysis based on molecular docking revealed significant differences in the pathways targeted by the two types of alkaloids.

Conclusion: This study not only comprehensively analyzed the compositions of BF but also examined its biological function in inhibiting HT29 cells, laying a theoretical foundation for its further development and application. The findings provide diverse lead compounds for the subsequent development of drugs against colorectal cancer.