Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer
ObjectiveTo further explore the mechanism of Babao Dan (BBD) combined with oxaliplatin (L-OHP) in treating colorectal cancer (CRC) through a network pharmacology analysis.MethodsThe analysis involved the following steps: screen the chemical components of BBD through literature review of Traditional...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Editorial Office of Rehabilitation Medicine
2022-06-01
|
| Series: | 康复学报 |
| Subjects: | |
| Online Access: | http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2022.03004 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841536880758226944 |
|---|---|
| author | TAN Jingzhuang HE Yanbin HUANG Bin LIN Jiumao |
| author_facet | TAN Jingzhuang HE Yanbin HUANG Bin LIN Jiumao |
| author_sort | TAN Jingzhuang |
| collection | DOAJ |
| description | ObjectiveTo further explore the mechanism of Babao Dan (BBD) combined with oxaliplatin (L-OHP) in treating colorectal cancer (CRC) through a network pharmacology analysis.MethodsThe analysis involved the following steps: screen the chemical components of BBD through literature review of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), Chemistry Database, PubChem, and other databases; obtain L-OHP-related targets through GeneCards database; and search CRC-related targets through OMIM, GeneMap, TTD, DisGeNET, CTD, GeneCards, and other databases. After the intersection and mapping of drugs and disease, the protein-protein interaction (PPI) network and core targets were obtained using STRING database and CytoScape software. MetaScape database was used to analyze the core targets to obtain GO biological processes and KEGG pathways.ResultsBBD contained 495 chemical components with 204 active components screened out through the Swiss ADME database and 770 targets were obtained through the Swiss Target Prediction database. After the intersection of BBD and 775 targets of L-OHP with the CRC targets, it resulted in 74 potential targets. Twenty-four core targets were determined from the 74 intersection targets, which were related to the positive regulation of kinase activity, the positive regulation of cell migration, and peptidyl-serine modification in GO biological process. The KEGG pathway analysis showed that the core targets were related to pathway in cancer, proteoglycan in cancer, endocrine resistance, and microRNA in cancer, TNF signaling pathway, platinum resistance, and other pathways. Molecular docking showed that the core targets could bind to the most examined compounds.ConclusionQuercetin-7-olate, cyclo (L-tyrosyl-L-phenylalanyl), panaxadiol, and other compounds in BBD may play an anti-colorectal cancer effect in multiple pathways, including EGFR, AKT1, mTOR, and other targets in synergy with L-OHP. |
| format | Article |
| id | doaj-art-4575201cca11451ab18e217669547bc1 |
| institution | Kabale University |
| issn | 2096-0328 |
| language | English |
| publishDate | 2022-06-01 |
| publisher | Editorial Office of Rehabilitation Medicine |
| record_format | Article |
| series | 康复学报 |
| spelling | doaj-art-4575201cca11451ab18e217669547bc12025-01-14T10:07:49ZengEditorial Office of Rehabilitation Medicine康复学报2096-03282022-06-013221322328090354Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal CancerTAN JingzhuangHE YanbinHUANG BinLIN JiumaoObjectiveTo further explore the mechanism of Babao Dan (BBD) combined with oxaliplatin (L-OHP) in treating colorectal cancer (CRC) through a network pharmacology analysis.MethodsThe analysis involved the following steps: screen the chemical components of BBD through literature review of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), Chemistry Database, PubChem, and other databases; obtain L-OHP-related targets through GeneCards database; and search CRC-related targets through OMIM, GeneMap, TTD, DisGeNET, CTD, GeneCards, and other databases. After the intersection and mapping of drugs and disease, the protein-protein interaction (PPI) network and core targets were obtained using STRING database and CytoScape software. MetaScape database was used to analyze the core targets to obtain GO biological processes and KEGG pathways.ResultsBBD contained 495 chemical components with 204 active components screened out through the Swiss ADME database and 770 targets were obtained through the Swiss Target Prediction database. After the intersection of BBD and 775 targets of L-OHP with the CRC targets, it resulted in 74 potential targets. Twenty-four core targets were determined from the 74 intersection targets, which were related to the positive regulation of kinase activity, the positive regulation of cell migration, and peptidyl-serine modification in GO biological process. The KEGG pathway analysis showed that the core targets were related to pathway in cancer, proteoglycan in cancer, endocrine resistance, and microRNA in cancer, TNF signaling pathway, platinum resistance, and other pathways. Molecular docking showed that the core targets could bind to the most examined compounds.ConclusionQuercetin-7-olate, cyclo (L-tyrosyl-L-phenylalanyl), panaxadiol, and other compounds in BBD may play an anti-colorectal cancer effect in multiple pathways, including EGFR, AKT1, mTOR, and other targets in synergy with L-OHP.http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2022.03004colorectal cancerBabao Danoxaliplatinnetwork pharmacologymolecular docking |
| spellingShingle | TAN Jingzhuang HE Yanbin HUANG Bin LIN Jiumao Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer 康复学报 colorectal cancer Babao Dan oxaliplatin network pharmacology molecular docking |
| title | Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer |
| title_full | Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer |
| title_fullStr | Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer |
| title_full_unstemmed | Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer |
| title_short | Network Pharmacology and Molecular Docking Analyses of the Synergistic Mechanism of Babao Dan and Oxaliplatin in Colorectal Cancer |
| title_sort | network pharmacology and molecular docking analyses of the synergistic mechanism of babao dan and oxaliplatin in colorectal cancer |
| topic | colorectal cancer Babao Dan oxaliplatin network pharmacology molecular docking |
| url | http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2022.03004 |
| work_keys_str_mv | AT tanjingzhuang networkpharmacologyandmoleculardockinganalysesofthesynergisticmechanismofbabaodanandoxaliplatinincolorectalcancer AT heyanbin networkpharmacologyandmoleculardockinganalysesofthesynergisticmechanismofbabaodanandoxaliplatinincolorectalcancer AT huangbin networkpharmacologyandmoleculardockinganalysesofthesynergisticmechanismofbabaodanandoxaliplatinincolorectalcancer AT linjiumao networkpharmacologyandmoleculardockinganalysesofthesynergisticmechanismofbabaodanandoxaliplatinincolorectalcancer |