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Network Pharmacology-based Strategy for Predicting Active Ingredients and Potential Targets of Coptis Chinensis Franch in Polycystic Ovary Syndrome
Hongxuan Tong
Institute of Basic Theory for Chinese Medicine, China Academy of Chinese Medical Sciences, Beijing, China
Corresponding Author
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Background: Polycystic ovary syndrome (PCOS) is a disease that causes low fertility in females. Coptis chinensis (CC) has been used to clear away heat and dampness, purify fire, and detoxify in traditional Chinese medicine (TCM). Although CC has demonstrated efficacy against PCOS in clinical practice, there is no available data regarding the bioactive ingredients, component targets, and confirmed molecular mechanism of this drug combination.
Methods: A network pharmacology approach was applied to analyze the bioactive ingredients, component targets, and core signaling pathways of CC. The TCM systems pharmacology database and analysis platform (TCMSP) was used to screen effective active ingredients and targets of CC. The GeneCards, OMIM, and PharmGkb databases was utilized to screen disease targets for PCOS. R language software was used to screen common targets of drugs and diseases. Cytoscape software (version 3.7.1) was utilized to build a drug-active ingredient-disease target interaction network, and the STRING platform was utilized to construct a common target protein-protein interaction network, including 102 nodes and 221 edges. OmicShare tools was used to analysis Gene ontology (GO) biological function analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) path enrichment. Schrodinger software was used to evaluate the interaction between active components and their targets and explore binding modes.
Results: 14 effective active ingredients and 218 targets of CC were screened by TCMSP platform. 3517 disease targets for PCOS were obtianed by the disease database and 102 common targets of drugs and diseases were screened through R language software. Key targets of CC for the treatment of PCOS included JUN, MAPK, IL-6, CXCL8, FOS, and IL1B. A total of 123 Gene Ontology (GO) terms and 129 pathways were acquired by analyzing the enrichment of GO and KEGG. It is speculated that the AGEs/RAGE, TNF, IL-17, MAPK and HIF-1 signaling pathways are closely related to PCOS and may be the core pathways involved in PCOS. The molecular docking results showed that quercetin has a higher degree of binding to core targets (eg: IL-6, IL- 1β, MAPK, CXCL8) related to the inflammatory pathway.
Conclusions: This preliminary study verified the basic pharmacological effects and mechanisms of CC, a Chinese medicine, in the treatment of PCOS. Particularly, the effect of CC on inflammation and glucose metabolism pathway was noteworthy. This study provides new insights for the systematic exploration of the mechanism of action of Chinese medicine.
Keywords
Coptis chinensis, molecular docking, network pharmacology, polycystic ovary syndrome, AGEs/RAGE signaling pathways, IL-1B signaling pathways, IL-17 signaling pathways, MAPK signaling pathways, CXCL8 signaling pathways
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Due to technical limitations, table 2 is only available as a download in the Supplemental Files section.
This is a list of supplementary files associated with this preprint. Click to download.
- Table2.docx
- AdditionalFile1.tif
File name: Additional File 1 File format: .pdf Title of data: Molecular docking between the active ingredients of CC and -related targets Description of data: Four bioactive ingredients from CC docking were selected with four targets of PCOS. A, B, C, and D represent the virtual molecular docking results of MAPK1, CLCX8, IL-6, IL-1β, and quercetin, respectively. E, F, G, and H represent the virtual molecular docking results of MAPK1, CLCX8, IL-6, IL-1β, and berberine, respectively. I, J, K, and L represent the virtual molecular docking results of MAPK1, CLCX8, IL-6, IL-1β, and canadine, respectively. M, N, O, and P represent the virtual molecular docking results of MAPK1, CLCX8, IL-6, IL-1β, and berberrubine, respectively. In the network diagram, the light green circle represents the drug (CC), the green diamond represents the active ingredient contained in CC, and the green hexagon represents the target where the active ingredient of the drug is mapped to the target of the disease.
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Research
Network Pharmacology-based Strategy for Predicting Active Ingredients and Potential Targets of Coptis Chinensis Franch in Polycystic Ovary Syndrome
Hongxuan Tong
Institute of Basic Theory for Chinese Medicine, China Academy of Chinese Medical Sciences, Beijing, China
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 17 Sep, 2020
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Internal Medicine
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Background: Polycystic ovary syndrome (PCOS) is a disease that causes low fertility in females. Coptis chinensis (CC) has been used to clear away heat and dampness, purify fire, and detoxify in traditional Chinese medicine (TCM). Although CC has demonstrated efficacy against PCOS in clinical practice, there is no available data regarding the bioactive ingredients, component targets, and confirmed molecular mechanism of this drug combination.
Methods: A network pharmacology approach was applied to analyze the bioactive ingredients, component targets, and core signaling pathways of CC. The TCM systems pharmacology database and analysis platform (TCMSP) was used to screen effective active ingredients and targets of CC. The GeneCards, OMIM, and PharmGkb databases was utilized to screen disease targets for PCOS. R language software was used to screen common targets of drugs and diseases. Cytoscape software (version 3.7.1) was utilized to build a drug-active ingredient-disease target interaction network, and the STRING platform was utilized to construct a common target protein-protein interaction network, including 102 nodes and 221 edges. OmicShare tools was used to analysis Gene ontology (GO) biological function analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) path enrichment. Schrodinger software was used to evaluate the interaction between active components and their targets and explore binding modes.
Results: 14 effective active ingredients and 218 targets of CC were screened by TCMSP platform. 3517 disease targets for PCOS were obtianed by the disease database and 102 common targets of drugs and diseases were screened through R language software. Key targets of CC for the treatment of PCOS included JUN, MAPK, IL-6, CXCL8, FOS, and IL1B. A total of 123 Gene Ontology (GO) terms and 129 pathways were acquired by analyzing the enrichment of GO and KEGG. It is speculated that the AGEs/RAGE, TNF, IL-17, MAPK and HIF-1 signaling pathways are closely related to PCOS and may be the core pathways involved in PCOS. The molecular docking results showed that quercetin has a higher degree of binding to core targets (eg: IL-6, IL- 1β, MAPK, CXCL8) related to the inflammatory pathway.
Conclusions: This preliminary study verified the basic pharmacological effects and mechanisms of CC, a Chinese medicine, in the treatment of PCOS. Particularly, the effect of CC on inflammation and glucose metabolism pathway was noteworthy. This study provides new insights for the systematic exploration of the mechanism of action of Chinese medicine.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Due to technical limitations, table 2 is only available as a download in the Supplemental Files section.