Current topics in medicinal chemistry · 2025
Combined UPLC-Q-TOF-MS/MS and Network Pharmacology to Analyze the Potential Mechanism of Jieyu Fuwei Powder for Functional Dyspepsia Treatment.
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Yang Yan, Li Kun, Cheng Feng, Kang An, Ge Fei
Аннотация
BACKGROUND: Jieyu Fuwei Powder (JFP) is a modified prescription of traditional Chinede medicine used to treat functional dyspepsia (FD). However, its components and how it works are still unknown. Identifying the active ingredients of JFP and understanding its therapeutic mechanism for FD were the objectives of the study.
METHODS: The compounds present in JFP were analyzed using the UPLC-Q-TOF-MS/MS technique. Potential targets for compounds and diseases were obtained from Swiss Target Prediction and GeneCards databases. A PPI network was created using the STRING database to identify key targets. The Metascape database was utilized for conducting GO and KEGG pathway enrichment analyses. Molecular docking identified active compound-target interactions, validated by FD zebrafish models.
RESULTS: In total, 65 compounds were identified from JFP and the key active ingredients were Tangeretin, Obovatol, Magnolignan C, Magnolol, Randaiol, Magnolignan A, Luteolin, and Naringenin. The PPI network was constructed, identifying five core targets: SRC, STAT3, PIK3R1, PIK3CA, and MAPK3. JFP primarily regulates anti-depression, promotes gastrointestinal peristalsis, and influences inflammation, according to the enrichment analysis of GO and KEGG pathways. The molecular docking results indicated a strong binding affinity between these five targets and their corresponding compounds. Therefore, the MAPK and PI3K-Akt signaling pathways are important in JFP's effects on FD pathology. Experiments using the zebrafish model confirmed that JFP and its main components could enhance gastrointestinal motility, thus demonstrating the effectiveness of the network pharmacology screening strategy.
CONCLUSION: The study revealed the active ingredients and mechanisms of JFP in treating FD, supporting its clinical application.
METHODS: The compounds present in JFP were analyzed using the UPLC-Q-TOF-MS/MS technique. Potential targets for compounds and diseases were obtained from Swiss Target Prediction and GeneCards databases. A PPI network was created using the STRING database to identify key targets. The Metascape database was utilized for conducting GO and KEGG pathway enrichment analyses. Molecular docking identified active compound-target interactions, validated by FD zebrafish models.
RESULTS: In total, 65 compounds were identified from JFP and the key active ingredients were Tangeretin, Obovatol, Magnolignan C, Magnolol, Randaiol, Magnolignan A, Luteolin, and Naringenin. The PPI network was constructed, identifying five core targets: SRC, STAT3, PIK3R1, PIK3CA, and MAPK3. JFP primarily regulates anti-depression, promotes gastrointestinal peristalsis, and influences inflammation, according to the enrichment analysis of GO and KEGG pathways. The molecular docking results indicated a strong binding affinity between these five targets and their corresponding compounds. Therefore, the MAPK and PI3K-Akt signaling pathways are important in JFP's effects on FD pathology. Experiments using the zebrafish model confirmed that JFP and its main components could enhance gastrointestinal motility, thus demonstrating the effectiveness of the network pharmacology screening strategy.
CONCLUSION: The study revealed the active ingredients and mechanisms of JFP in treating FD, supporting its clinical application.