To analyze the role mechanism of xuesaitong injection (lyophilized) in the treatment of cerebral infarction by network pharmacology and molecular docking technology.

The intersection targets of five important active ingredients (Ginsenoside Rg1, Ginsenoside Rb1, Ginsenoside Re, Notoginsenoside R1, Ginsenoside Rd) in xuesaitong injection (lyophilized) and acute cerebral infarction were screened by database, and the target action network was constructed. Gene ontology (GO) pathway analysis and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis were performed by using digital-audio-video internet devince (DAVID) database, and molecular docking verification was performed.

A total of 61 non-redundant targets were screened for Panax notoginseng saponins, and 5 737 non-redundant targets were identified for cerebral infarction. The intersection of three databases yielded 64 common targets. After intersecting the drug targets with the disease targets, two overlapping targets were obtained: protein kinase C beta (PRKCB) and tumor necrosis factor (TNF). Intersection with the non-redundant disease targets yielded 51 overlapping targets. Based on network topology parameters and the intersection target results, caspase-3 (CASP3), TNF, nuclear factor kappa B subunit 1 (NFKB1), matrix metalloproteinase-9 (MMP9), tumor protein p53 (TP53), and PRKCB were selected for subsequent molecular docking. The results of GO functional enrichment analysis showed that in terms of biological processes, the target genes were mainly involved in the positive regulation of gene expression, the negative regulation of apoptosis process, and the positive regulation of miRNA transcription. In terms of cell components, the target genes were mainly located in extracellular space, extracellular region, blood, axon and protein complex. In terms of molecular function, the target proteins mainly had the same protein binding, protease binding, Heat shock protein 90 (HSP90) protein binding and other functions, and the enrichment results were statistically significant (all P<0.05). The results of KEGG enrichment analysis revealed that the potential targets of xuesaitong injection (lyophilized) in the treatment of cerebral infarction were enriched in advanced glycation end products-receptor for advanced glycation end products (AGE-RAGE) signaling pathway, lipid and atherosclerosis, fluid shear stress and atherosclerosis, proteoglycans in cancer, MAPK signaling pathway, thyroid hormone signaling pathway, apoptosis pathway and other signaling pathways, and the enrichment results were statistically significant (P<0.05). The results of molecular docking displayed that the main active ingredients of xuesaitong injection (lyophilized) had good binding ability with the core target protein, among which Ginsenoside Rg1 had the lowest binding energy with TNF, and CASP3, PRKCB showed strong binding with various active ingredients.

Xuesaitong injection (lyophilized) may play a multi-target comprehensive role in the treatment of cerebral infarction by regulating CASP3, TNF, NFKB1, MMP9, TP53, PRKCB and other key targets, acting on pathways such as apoptosis, inflammation and atherosclerosis.