Revealing the Active Compounds and Mechanism of Banxia Xiexin Decoction Against Gastric Ulcer by Network Pharmacology and Molecular Docking

Abstract

Gastric ulcer (GU) is a clinically common gastrointestinal disease with a long disease course that frequently reoccurs. Banxia Xiexin decoction (BXD), a traditional Chinese medicine prescription, has a prominent protective effect against GU. Nonetheless, the therapeutic mechanisms of BXD against GU remain elusive. In this study, a rat model of GU was established by gavage with 95% ethanol, and BXD significantly attenuated the inflammatory effect of GU in rats. An “active ingredient–target” interaction and GU protein–protein interaction networks were constructed based on system biology, which could screen out the crucial active ingredients. The target protein–protein interaction network for the BXD treatment of GU was constructed to identify the key target proteins with network topology parameters. The DAVID database was then used to perform Gene Ontology and Kyoto encyclopedia of genes and genomes enrichment analysis on the proteins targeted by BXD in the treatment of GU. Finally, molecular docking technology was used to study the interactions between key active ingredients and core target proteins. A total of 89 active ingredients of BXD were screened and 63 target proteins of BXD in the treatment of GU were identified. Through the analysis of protein–protein interaction and the active ingredient–target protein network diagram, it was found that tumor necrosis factor-α(TNF-α), AKT1, and PTGS2 may play a key role in the treatment of GU by BXD. Molecular docking showed that these 3 core target proteins had a good affinity with the main components of BXD, including baicalein, norwogonin, and skullcapflavone II. The mechanism of BXD against GU may involve the inhibition of inflammatory response and oxidative stress, involving signaling pathways such as TNF, hypoxia-inducible factor-1, and mitogen-activated protein kinase. Network pharmacology and molecular docking technology indicated the key active ingredients, target proteins, and signal pathways that may be the biological basis of BXD in the treatment of GU.