Potential pharmacological mechanisms of four active compounds of Macleaya cordata extract against enteritis based on network pharmacology and molecular docking technology

• DOI: 10.3389/fphys.2023.1175227
• Publication Date: 2023-05-02T04:50:46Z
• Authors: Pingrui Yang; Chonghua Zhong; Huan Huang; Xifeng Li; Lin Du; Lifang Zhang; Shicheng Bi; Hongxu Du; Qi Ma; Liting Cao
• Keywords: KEGG; AutoDock; UniProt; DrugBank; Docking (animal); Sanguinarine; Systems pharmacology

Background:Macleaya cordata extract (MCE) is effective in the treatment of enteritis, but its mechanism has not been fully elucidated. Therefore, this study combined network pharmacology and molecular docking technologies to investigate potential pharmacological MCE enteritis. Methods: The information active compounds was accessed through literature. Furthermore, PubChem, PharmMapper, UniProt, GeneCards databases were used analyze targets intersection drug disease imported into STRING database, analysis results Cytoscape 3.7.1 software construct a protein-protein interaction (PPI) screen core targets. Metascape database for conducting Gene Ontology (GO) enrichment Kyoto Encyclopedia Genes Genomes (KEGG) pathway analyses. AutoDock Tools with Results: four compounds, namely, sanguinarine, chelerythrine, protopine, allocryptopine, total 269 after de-duplication. 1,237 associated 70 which obtained by aiding drug-disease aforementioned compound MCE. Five including mitogen-activated protein kinase 1 (MAPK1) AKT serine/threonine (AKT1) using PPI network, are considered GO involved 749 biological processes, 47 cellular components, 64 functions. KEGG revealed 142 pathways enteritis MCE, among PI3K-Akt MAPK signaling most important pathways. showed that demonstrated good binding properties at five Conclusion: effects involve acting on such as key AKT1 MAPK1, thus providing new indications further research verify mechanisms.