Antiviral and anti-inflammatory mechanism of Anti-601 Mixture based on network pharmacology and molecular docking / 中国药科大学学报

ABSTRACT

@#The potential antiviral and anti-inflammatory mechanism of Anti-601 Mixture, a traditional Chinese medicine compound preparation, was studied by network pharmacology and molecular docking. The chemical constituents and targets of astragali radix, phellodendri chinensis cortex, rhei radix et rhizome, isatidis radix and lonicerae japonicae flos in Anti-601 Mixture were searched by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The genes corresponding to the target were searched through the UniProt database, and the drug-compound-target (gene) network was constructed by Cytoscape 3.7.2. Then the functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted through Webgestalt to predict the mechanism. The network of drug-compound-target (gene) contained 5 drugs, 100 compounds and 207 targets. Functional enrichment analysis resulted in 717 GO items (P≤0.05), among which 240 were biological process (BP) items, 240 were cell composition (CC) items, and 237 were molecular function (MF) items. The 209 signaling pathways were obtained by enrichment screening of KEGG pathway (P≤0.05). Molecular docking showed that the active ingredients of Anti-601 Mixture, such as Stigmasterol, quercetin, luteolin, acacetin, β-sitosterol, kaempferol,had strong affinity with PTGS2 target. Active compounds in Anti-601 Mixture may regulate multiple signaling pathways including advanced glycation end products and its receptor (AGE-RAGE), IL-17, tumor necrosis factor (TNF) through target of prostaglandin-endoperoxidase synthase 2(PTGS2), thus playing an antiviral and anti-inflammatory role.