Objective
To explore the potential targets and molecular mechanisms of action of Jiaweisinisan (JWSNS) in liver fibrosis intervention and treatment using network pharmacology and molecular docking technology, with the goal of providing a theoretical basis for future scientific research and clinical applications.
Methods
We used the TCMSP database to obtain the main active ingredients of the eight traditional Chinese medicines in JWSNS and screen the active ingredients with oral bioavailability ⥠30% and druglikeness ⥠0.18; moreover, we used PubChem database, Swiss Target Prediction, and SEA database to predict the potential targets of the active ingredients. DisGeNET database was used to search and screen for liver fibrosis disease targets. After mapping component and disease targets, Cytoscape 3.2.1 software was used to construct an active component-target network. We used STRING database to construct protein-protein interaction network and analyze potential protein functional modules. FunRich database was used to analyze biological processes, biological pathways, clinical phenotypes, cell structures, and molecular functions. Finally, PDB database, DockThor, and PyMol software were used for molecular docking.
Results
There are 192 active ingredients in JWSNS, 18,582 targets, and 255 targets for liver fibrosis mapping. Using STRING database and ClusterONE cluster analysis, 18 potential targets were selected, and 13 active ingredients were screened out by Cytoscape topology parameters. Potential targets were mainly involved in signal transduction, cellular immunity, cell cycle regulation, cell apoptosis, and other biological processes. They mainly acted on signal transduction events mediated by proteoglycan synthesis, neuroamine 1-phosphate (S1P) pathway, and PAR1 mediation. Signal pathways such as thrombin signaling events. The results of molecular docking showed that the main active ingredients had a greater affinity for PIK3CA.
Conclusion
JWSNS acts on immune response, apoptosis, signal transduction, and other reaction-related targets and pathways, and has a multi-component, multi-target, and multi-channel therapeutic effect on liver fibrosis. Its main active ingredients have the potential to fight liver fibrosis.