Mechanism of <italic>Hedyotis Diffusa</italic> in Treatment of Osteosarcoma based on Network Pharmacology and Molecular Docking
Objective:To explore the mechanism of intervention of Hedyotis diffusa on osteosarcoma by network pharmacology and molecular docking.Methods:The active components and related targets of Hedyotis diffusa were predicted through the Traditional Chinese Medicine Systems Pharmacology Database and Analysi...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Editorial Office of Rehabilitation Medicine
2021-08-01
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| Series: | 康复学报 |
| Subjects: | |
| Online Access: | http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2021.04007 |
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| Summary: | Objective:To explore the mechanism of intervention of Hedyotis diffusa on osteosarcoma by network pharmacology and molecular docking.Methods:The active components and related targets of Hedyotis diffusa were predicted through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), while, osteosarcoma-related genes were obtained through Gene Expression Omnibus database. The osteosarcoma-related genes and the target genes of the components of Hedyotis diffusa were intersected to obtain the common target genes of Hedyotis diffusa to interfere with osteosarcoma. Cytoscape 3.8.1 software was used to construct the compound-target gene network of Hedyotis diffusa; the common target genes were introduced into the STRING database to construct protein-protein interaction(PPI)network; DAVID online database and R language were used to conduct GO enrichment analysis and KEGG enrichment analysis for common targets; Cytoscape 3.8.1 software was used to screen out the core targets of Hedyotis diffusa for intervening osteosarcomas. Then, molecular docking was conducted between the core targets and the corresponding active components of Hedyotis diffusa to verify the binding energy of the active components and the core targets.Results:Five components of Hedyotis diffusa(MOL000098 quercetin, MOL000358 beta-sitosterol, MOL000449 stigmasterol, MOL001659 poriferasterol, MOL001670 2-methoxy-3-methyl-9, 10-anthraquinone), 169 corresponding target genes, and 3, 178 differentially expressed genes of osteosarcoma were screened out. A total of 98 predicted target genes of Hedyotis diffusa to interfere with osteosarcoma were obtained by intersecting target genes of Hedyotis diffusa and differentially expressed genes of osteosarcoma. After topology analysis to PPI, the eight core genes that indicate a close interaction were estrogen receptor 1(ESR1), JUN, and RAC-alpha serine/threonine-protein kinase(AKT1), G1/S-specific cyclin-D1(CCND1), FOS, mitogen-activated protein kinase 1(MAPK1), cellular tumor antigen p53(TP53)and MYC. The 2, 037 results of biological process(BP), 39 results of cellular components(CC)and 129 results of molecular function(MF)together constituted 2, 205 results of GO enrichment analysis with <italic>P</italic><0.05. The 155 pathways of Hedyotis diffusa interfering with osteosarcoma were analyzed by KEGG enrichment based on 98 core genes, such as IL-17 signaling pathway, apoptosis, TNF signaling pathway, p53 signaling pathway and cellular senescence. The molecular docking results showed that the binding affinity between AKT1, CCND1, FOS, MAPK1, TP53, MYC and quercetin, ERS1 and 2-methoxy-3-methyl-9, 10-anthraquinone, JUN and beta-sitosterol were all less than-7 kcal/mol.Conclusion:The process of osteosarcoma can be intervened by Hedyotis diffusa through multiple components interacting with multiple targets of osteosarcoma and regulating multiple pathways, which can provide reference for the clinical application and development of Hedyotis diffusa. |
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| ISSN: | 2096-0328 |