A multi-component, multi-target, and multi-pathway prediction method for Chinese medicine based on the combination of mass spectrometry analysis and network analysis: an example using Weifuchun

Weifuchun, a Chinese medicinal prescription made from herbs of natural origin including Hongshen (Ginseng Radix et Rhizoma Rubra), Xiangchacai (Rabdosia Amethystoides), and Zhiqiao (Aurantii Fructus), has attracted increasing attention for clinically treating chronic atrophic gastritis, which is characterized by the chronic inflammation of the gastric mucosa leading to progressive loss of gastric glandular cells. To investigate the active ingredients and potential mechanisms of WFC, it was analyzed using a novel multi-component, multi-target, and multi-pathway prediction method. High/ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (HPLC/UPLC-Q-TOF-MS) was employed to separate and profile the chemical constituents of WFC with high precision and efficiency. Network analysis and molecular docking were used to predict bioactive compounds and their interactions with biological targets. The results highlight 42 significant compounds potentially contributing to the therapeutic effects of WFC by effecting on several key pathways, including proved PI3K/Akt, NF-κB, and JAK/STAT signaling pathways. This study showcases the efficacy of combining advanced chromatographic techniques with computational methods to elucidate the pharmacological mechanisms of complex botanical drugs.