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Prediction of active ingredients and mechanism of Siwei Jianbu decoction in the treatment of atherosclerosis by network pharmacology.

OBJECTIVE
Siwei Jianbu Decoction (SJD) has been shown to be effective in treating atherosclerosis (AS). However, its mechanism is still unclear.


MATERIALS AND METHODS
The active compounds and targets of SJD were identified from the Traditional Chinese Medicine System Pharmacology (TCMSP) database. The target genes of AS were obtained from the Online Mendelian Inheritance in Man (OMIM), GeneCards, DrugBank, and Therapeutic Target (TTD) databases. Interactions between drug and disease targets were analyzed to obtain common targets. Subsequently, "herb-compound-target" and protein-protein interaction (PPI) networks were constructed and analyzed using the Cytoscape software. Thereafter, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed by DAVID online database. Then, the results were visualized by R software. Finally, molecular docking was performed using AutoDockTools and PyMOL software.


RESULTS
A total of 61 active compounds and 377 target genes were identified for SJD, as well as 726 target genes for AS. Interactive analyses revealed 126 common genes between SJD and AS. Quercetin, ellagic acid, baicalein, and kaempferol were the 4 key compounds in SJD. Moreover, eight key targets, namely TNF, SRC, RELA, AKT1, STAT3, JUN, MAPK1 and FOS were found. Results from enrichment analysis indicated that the MAPK pathway may play an important role. The analysis of molecular docking revealed that the key compounds formed strong bonds with their corresponding key targets.


CONCLUSIONS
These findings indicate that SJD could prevent AS by inhibiting the expression of genes associated with MAPK pathway such as MAPK1, RELA, and FOS.