Exploration of active component and action mechanism of Paeoniae Radix Alba for the treatment of neuropsychiatric systemic lupus erythematosus based on network pharmacology and molecular docking technology

Objective To explore the active component and action mechanism of Paeoniae Radix Alba for the treatment of neuropsychiatric systemic lupus erythematosus (NPSLE) through network pharmacology and molecular docking technology.

Methods The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to screen the bioactive components and potential targets of Paeoniae Radix Alba.The Genecards database was applied to collect disease targets of NPSLE.The online Venny2.1 diagram drawing platform was employed to obtain the common targets between the above two, which were imported into the STRING database to construct a protein interaction network, and Cytoscape3.8.0 was used to carry out visualization processing.By using online Metascape software, Gene Ontology (GO) analysis and Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment analysis were carried out on targets to explore relevant biological processes and signaling pathways.Cytoscape3.8.0 was applied to construct a "component target pathway" network.Finally, the main active components and core action targets of the drug were verified by molecular docking technology.

Results A total of 13 chemical components, 70 potential action targets, and 740 NPSLE-related action targets of Paeoniae Radix Alba were obtained, among which there were 31 co-acting targets of Paeoniae Radix Alba and NPSLE.The PPI network showed that the core targets were interleukin (IL) -6, tumor necrosis factor (TNF), CASP3, and so on.The results of KEGG analysis showed that 83 pathways related to the treatment of NPSLE by Paeoniae Radix Alba were obtained, which mainly affected the IL-17 signaling pathway, TNF signaling pathway, fluid shear stress and atherosclerosis, apoptosis, estrogen signaling pathway, and so on.The results of molecular docking showed that the main active components were able to bind to representative targets and showed good affinity.

Conclusions Paeoniae Radix Alba can target on NPSLE with the characteristics and advantages of "multi-components, multi-targets and multi-pathways", which provides a basis for the clinical application of traditional Chinese medicine in the treatment of NPSLE.