Mechanism of Shaoyao Decoction in treatment of ulcerative colitis based on network pharmacology and molecular docking technology / 中草药

ABSTRACT

Objective: Network pharmacology and molecular docking technology were used to study the material basis and possible mechanism of Shaoyao Decoction in treatment of ulcerative colitis (UC). Methods: TCMSP and TCMID were used to obtain the potential active components and drug targets of Shaoyao Decoction. GeneCard and OMIM were used to search disease targets. The common targets obtained by matching drug targets and disease targets were imported into String to construct a PPI network, and Cyto NCA plug-in was used to screen key targets. The network diagram was drawn by connecting the key targets with the corresponding components, so as to screen the key components. GO and KEGG enrichment analyses were performed on key targets. SYBYL-X2.0 software was used to dock the molecules of the key components with the key targets. The rat UC model was replicated in vivo. After the intervention of Shaoyao Decoction, the disease activity index was observed, the colonic pathological damage was evaluated, and the levels of TNF-α, IL-4 and CXCR4 were detected by ELISA. Results: A total of 424 potential active components were found in Shaoyao Decoction. The key components included quercetin, palmitic acid, catechin, and procyanidins, etc. Its 41 key targets for UC were mainly related to the positive regulation of transcription, the negative regulation of apoptosis process, the signal transduction, and other biological processes. The key targets played a role in treating UC through signaling pathways such as TNF, HIF-1, cancer pathway, TLR, PI3K-Akt, et al. Molecular docking results showed that key components had good binding activity with corresponding targets. Shaoyao Decoction improved colon pathological damage, down-regulated the level of TNF-α and CXCR4, and up-regulated the level of IL-4 in vivo. Conclusion: Shaoyao Decoction has the characteristics of "multi-components, multi-targets, multi-pathways" in treatment of UC, which lays a foundation for further study of its mechanism.