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Objectives: By the ways of Network Pharmacology and Molecular Docking Technology，researching the potential targets and the mechanism of action of proanthocyanidins combined with Allicin against atherosclerosis(AS). Methods: Searching in the Genecards database, collect the targets of Proanthocyanidins, Allicin and AS and try to analyse the common targets of them. Import the common targets of Proanthocyanidins, Allicin and AS into the web platform called Venny2.1.0 and get the Venn diagram; then after importing the intersecting targets that we got into the STRING database to build up the PPI net, beautify the PPT net by the Cytoscape software which could lead to the target nets of “Medicine and Disease.” Import the targets of how the medicines is used to treat the AS which is analyzed before into the web platform Metascape to perform GO and KEGG enrichment of analysismedicines and diseases. Make use of vina, pymol, ligplot and GROMACS software to perform the Docking validation and Molecular dynamics studies about the affinities among the medicine ingredient targets and core AS targets. Results: The key targets of Proanthocyanidins combined with Allicin against the relevant proteins of AS include Jun proto-oncogene(JUN), epidermal growth factor receptor(EGFR), mitogen-activated protein kinase 3(MAPK3), tumor necrosis factor (TNF), interleukin 6(IL6) and vascular endothelial growth factor A (VEGFA), etc. According to the enrichment analyses of GO, we find 2 pathways: GO:0000302 response to reactive oxygen species and GO:0009725：response to hormone; According to the enrichment analyses of KEGG, we find that AS closely relates to cancer, Lipids and Fluid shear stress. Docking validation and Molecular dynamics studies show that Proanthocyanidins combined with Allicin are capable to stably combine with eNOS and TNF-α. Conclusion: Proanthocyanidins combined with Allicin can fight against AS by IL-6, TNF, VEGF and JUN and other core targets. Meanwhile, by the pathways of Cancers, Lipids and Fluid shear stress.
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