To Explore the Mechanism of Jinshui Tinling Decoction in the Treatment of Malignant Pleural Effusion Based on Network Pharmacology and Molecular Docking Technology

Abstract

Objective To explore the mechanism of action of Jingshui Tinling decoction (JSTLD) treating Malignant pleural effusion (MPE) by using network pharmacology and molecular docking technology. Methods The active components of JSTLD were screened by TCMSP database and UniProt database. The targets related to MPE were screened by Genecards database and OMIM database, and the intersection targets of active components and disease-related targets were obtained, namely, the targets of JSTLD in the treatment of MPE. Cytoscape 3.8.2 software was used to construct the "drug-active ingredient-target" network, and the core active components in the network were analyzed. The intersection targets were imported into STRING database for protein interaction (PPI) network analysis, and core targets were screened out. GO and KEGG enrichment analysis of core targets were carried out. Autodock vina 1.1.2 software was used for molecular docking of core components and targets. Results Network pharmacological prediction showed that there were 153 active components of JSTLD, 8463 corresponding target genes, 1539 MPE disease-related targets, and 106 intersection targets. The core active components such as quercetin, β-sitosterol, kaempferol and stigmasterol were obtained. AKT1, TP53, IL1B, CASP3, JUN, EGFR and other core targets; A total of 233 signaling pathways were screened, and the key pathways included cancer pathways. The molecular docking results are good. Conclusion JSTLD may act on AKT1, TP53, IL1B, CASP3, JUN, EGFR and other targets, and inhibit MPE through the cancer pathway and other related pathways.