关键词: 地胆草, 溃疡性结肠炎, 网络药理学, 分子对接

Abstract:

Investigating the molecular mechanism of Elephantopus scaber L. in the treatment of ulcerative colitis (UC) based on network pharmacology and molecular docking techniques. The chemical composition of Elephantopus scaber L. was determined based on literature research, the active ingredients were screened using the SwissADME database, and the targets were predicted by SwissTargetPrediction database. The GeneCards, Disgenet, PharmGKB, and TTD databases were used to obtain the relevant targets for UC, and the topological analysis was performed. The Metascape database was used to perform Gene Ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) was used for biological pathway enrichment analysis on the candidate targets. In addition, the RCSB PDB database and Chemdraw, PyMoL, AutoDock 4.2.6 was used for molecular docking validation and visualization of core components and key targets. 34 potential targets were screened out, and GO function and KEGG pathway enrichment analysis were performed on the key targets. The results showed that Elephantopus scaber L. can regulate systemic processes, negatively regulate the response to external stimuli, and regulate apoptosis signaling pathways. MAPK3, PIK3CA, STAT3, and JAK2 are regulated by biological processes such as responses to mechanical stimuli. Therefore it participates in the regulation of various KEGG signaling pathways, such as cancer signaling pathway, PI3K-Akt signaling pathway, NF-κB signaling pathway, Helicobacter pylori infection epithelial cell signaling pathway, calcium signaling pathway, etc. to treat UC.The molecular docking results showed that each active ingredient had good affinity to the key targets. The mechanism of Elephantopus scaber L. in treating UC may be related to inhibiting the expression of MAPK3, PIK3CA, STAT3 and other targets, and relieving the inflammatory reaction of colon tissue.

Key words: Elephantopus scaber L., ulcerative colitis, network pharmacology, molecular docking