关键词: 超高效液相色谱-质谱联用技术；牡丹果荚；抗炎和抗菌；分子对接；网络药理学

Abstract: The purpose of this study was to explore the bioactive components of Fengdan peony pods and their mechanisms of action by using network pharmacology and molecular docking. A total of 88 components were identified by ultra-high performance liquid chromatography-mass spectrometry (UPLC-MS), among which 17 were selected for network pharmacology, corresponding to 219 targets. Gene ontology (GO) analysis showed that the intersection targets were mainly involved in biological processes such as response to xenobiotic stimulus. The Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment signaling pathways mainly included the advanced glycation end products (AGE)-receptors for advanced glycation end products (RAGE) signaling pathway in diabetic complications, prostate cancer, the interleukin-17 (IL-17) signaling pathway, and the tumor necrosis factor (TNF) signaling pathway. The binding energies between the active ingredients and the key targets were all below −5.0 kJ/mol, indicating stable binding. In summary, peony pods participate in various biological processes through multiple components, multiple targets, and multiple pathways to exert anti-inflammatory and antibacterial effects, providing the basis for the development and utilization of peony fruit pods.

Key words: ultra-high performance liquid chromatography-mass spectrometry; peony pods; anti-inflammatory and antibacterial activity; molecular docking; network pharmacology