Network pharmacology-based study on the active substances and mechanism of Nao An Capsule in treatment of ischemic stroke

Introduction In clinical practice, Nao An Capsule (NAC), a traditional Chinese medicine (TCM) prescription, is regarded as having good therapeutic effect on ischemic stroke (IS). A network pharmacology based method was used to uncover the active substances and mechanism of NAC in treatment of IS. Methods The components of NAC, in addition to their interacting targets, were searched from the TCMSP database. The components were filtered by the metrics of oral bioavailability and drug likeness, and the targets were compared to the disease associated ones searched from the CTD and TTD databases. After that, the components and targets were fed into the Cytoscape software to build a component-target-disease network. Afterwards, the protein-protein interactions among the identical targets were visualized by the STRING database, and the GO and pathway enrichment analysis were performed by the Metascape database. Finally, the potential active substances and targets were validated by molecular docking simulation. Results 51 compounds, 325 interacting targets in addition to 54 disease-related targets were obtained, in which 16 identical targets were observed, and analyzed to be enriched in 18 pathways. 13 of those identical targets had compact relationships with each other in STRING analysis. The compounds interacting with the 13 targets had stronger affinities than the native ligands in molecular docking simulation. Conclusion The present method did not only preliminarily reveal the active substances and mechanism of NAC in treatment of IS from the perspective of network pharmacology, but show its potential application for research and development of other TCM prescriptions.