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Exploring the Mechanism of Oral Cancer With Shikonin Based on the Network Pharmacology and Molecular Docking
Lin Hou1, Kun Wang2, Yusheng Wang1
1Department of Stomatology, Harbin the First Hospital, Harbin, Heilongjiang Province, China.
Objectives:
To explore the underlying mechanisms of shikonin in treating oral cancer using network pharmacology and molecular docking methods.
Materials And Methods:
Targets of shikonin were obtained from the TCMSP, BATMAN, ChEMBL, PharmMapper and HERB databases. Targets of oral cancer were gathered from the OMIM, STITCH, GeneCards and Drugbank databases. The intersection targets of shikonin and oral cancer were obtained for subsequent analysis. The intersecting targets of shikonin and oral cancer were entered into the DAVID database and used its functions to perform Gene Ontology (GO) and Kyoto encyclopaedia of genes and genomes (KEGG) enrichment analysis on the intersection targets to obtain the relevant pathways and biological functions of shikonin in the treatment of oral cancer. The protein-protein interaction (PPI) network of shikonin and oral cancer targets was constructed in STRING platform. Subsequently, using Cytoscape 3.8.0 to obtain the key targets of shikonin and oral cancer. Finally, molecular docking and molecular dynamics simulations were used to evaluate the strength of binding between shikonin and key targets, as well as the hydrogen bonds involved.
Results:
In total, 481 targets were screened for shikonin, and 10,058 targets were identified for oral cancer. By GO and KEGG analysis, the targets of shikonin and oral cancer may be involved in the mediation of apoptosis, inflammation and immune response. And the associated signalling pathways that targets may be involved in the treatment of oral cancer, including the FoxO signalling pathway, HIF-1 signalling pathway, TNF signalling pathway, and Th17 cell differentiation, etc. Cytoscape software screened the key genes including AKT1, MAPK1, CXCR4, CXCL8, CCL3, CCL4, CCL5, CYBB, BCL2, NOX1, HIF-1, TP53. The results of molecular docking and molecular dynamics simulations showed that shikonin exhibits good binding interactions with CCL3, AKT1 and NOX1.
Conclusions:
Mulitple molecular mechanisms involved in oral cancer management with shikonin have been elucidated providing a glimpse og the underlying therapeutic targets for the disease.
Insights
Shikonin shows potential for treating oral cancer by influencing apoptosis, inflammation, and immune responses. Key targets like AKT1 and CCL3 were identified, suggesting novel therapeutic strategies.
Area of Science:
- Pharmacology and Bioinformatics
- Molecular Biology
- Oncology
Background:
- Oral cancer remains a significant global health challenge with limited treatment options.
- Shikonin, a natural compound, has demonstrated anti-cancer properties, but its precise mechanisms in oral cancer are not fully understood.
Purpose of the Study:
- To elucidate the molecular mechanisms of shikonin in treating oral cancer.
- To identify potential therapeutic targets for shikonin-based oral cancer therapy using network pharmacology and molecular docking.
Main Methods:
- Integrated multiple databases (TCMSP, OMIM, GeneCards, etc.) to identify shikonin and oral cancer targets.
- Performed Gene Ontology (GO) and Kyoto Encyclopaedia of Genes and Genomes (KEGG) enrichment analyses.
- Constructed protein-protein interaction (PPI) networks and identified key targets using Cytoscape.
- Validated binding interactions through molecular docking and simulations.
Main Results:
- Identified 481 targets for shikonin and 10,058 for oral cancer.
- Enrichment analyses indicated involvement in apoptosis, inflammation, and immune response pathways (e.g., FoxO, HIF-1, TNF).
- Key targets include AKT1, MAPK1, CXCR4, and CCL3; shikonin showed strong binding with CCL3, AKT1, and NOX1.
Conclusions:
- Shikonin exhibits multifaceted molecular mechanisms in oral cancer treatment.
- The study identified potential therapeutic targets and pathways, offering insights into shikonin's efficacy for oral cancer management.
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