Objective: To systematically explore the efficacy network of shikonin in the treatment of viral hepatitis B by network pharmacology method, and to verify it by molecular docking technology. Methods: The effective compounds and targets of shikonin were obtained by traditional Chinese medicine system pharmacology database and analysis platform (TCMSP) and drug target analysis website (PharmMapper). The disease targets of hepatitis B were obtained by online human Mendelian genetic database (OMIM), human gene database (GeneCards), gene disease association database (DisGeNET) and toxicity and gene comparison database (CTD). The common targets of shikonin and hepatitis B were obtained by target mapping. The relationship information between targets was obtained by STRING database. Cytoscape 3.8.2 was used for visualization, and gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were carried out by R language. And, AutoDockTools was used to complete molecular docking. Results: A total of 63 targets including AKT serine/threonine kinase 1 (AKT1), serum albumin (ALB), non-receptor tyrosine kinase (SRC), mitogen-activated protein kinase 1 (MAPK1) and epidermal growth factor receptor (EGFR) were obtained. 1779 biological processes, 41 cell components and 108 molecular functions were obtained by GO enrichment analysis. 79 related pathways were obtained by KEGG enrichment analysis, which were mainly closely related to PI3K/Akt pathway. Molecular docking showed that the target protein had strong binding energy and good binding ability with the main chemical components. Conclusion: The anti-HBV effect of shikonin is achieved by multi-target and multi-pathway, which provides a basis for later experimental verification.
ZHU Ya
,
GAO Junjie
,
WU Jing
. Mechanism of shikonin in the treatment of viral hepatitis B based on network pharmacology and molecular docking[J]. Journal of Baotou Medical College, 2022
, 38(11)
: 28
-33
.
DOI: 10.16833/j.cnki.jbmc.2022.11.006
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