Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking
Objective: To predict the mechanism of Tongxie Yaofang in the treatment of colorectal cancer (CRC). Methods: The active compounds and targets of Tongxie Yaofang were screened by the TCMSP database, and the MalaCards database used “Colorectal cancer” as the key word to search for CRC targets. Afte...
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Editorial Board of Journal of Hainan Medical University
2021
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oai:doaj.org-article:6b3d6e9820fc412dba2483b1187ebdc02021-11-16T01:36:07ZMechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking1007-1237https://doaj.org/article/6b3d6e9820fc412dba2483b1187ebdc02021-09-01T00:00:00Zhttp://www.hnykdxxb.com/PDF/202119/09.pdfhttps://doaj.org/toc/1007-1237Objective: To predict the mechanism of Tongxie Yaofang in the treatment of colorectal cancer (CRC). Methods: The active compounds and targets of Tongxie Yaofang were screened by the TCMSP database, and the MalaCards database used “Colorectal cancer” as the key word to search for CRC targets. After the two database were mapped, the overlapping targets are merged. In David 6.8 database, the GO function and KEGG pathway of intersection targets were analyzed. Cytoscape 3.7.2 was used to construct the networks of “Active compounds- Targets” and “Herbs-Active compounds-CRC-Targets”, and the core compounds and the key targets of Tongxie Yaofang in treating CRC were selected through Network Analysis. THE HUMAN PROTEIN ATLAS database was used to verify the protein expression of key genes. Using AutoDock Vina and Python scripts, the core compounds are interfaced with the key target protein receptors. Results: TCMSP database indicated that there were 34 active compounds and 114 targets of Tongxie Yaofang, while MalaCards database indicated that there were 838 targets closely related to CRC, and 52 cross targets were obtained from the two database. Go enrichment analysis showed that 1410 items were involved in the cross targets (P < 0.05) , and the biological process (BP) was mainly concentrated in Lipid metabolism, hormone reaction, proliferation and apoptosis of cancer cells; Cell composition (CC) mainly affected the mitochondrial membrane potential and endoplasmic reticulum stress of CRC cells; while Molecular Function (MF) mainly involves oxidoreductase activity, protein kinase activity, etc. KEGG pathway enrichment analysis indicated that 104 signaling pathways were involved in the cross targets (P < 0.05) including PI3K/Akt, TNF, TLR and so on. THE HUMAN PROTEIN ATLAS database showed that PTGS2, PTGS1, and ESR1 showed stronger positive protein expression in CRC tissues than normal intestinal tissues. The combination of Wogonin, Kaempferol and beta-sitosterol with PTGS2, PTGS1 and ESR1 were lower than ≤ −5.0 kJ/mol that showing good affinity. Conclusion: The Tongxie Yaofang in treating CRC involves many signal pathways and biological processes, and the main active components including Wogonin, Kaempferol, beta-sitosterol, and the key targets PTGS2, PTGS1, ESR1, may be one of the important mechanisms.Ling-Xia YangQiang YuEditorial Board of Journal of Hainan Medical Universityarticletongxie yaofangcolorectal cancernetwork pharmacologymolecular dockingMedicineRENJournal of Hainan Medical University, Vol 27, Iss 19, Pp 47-54 (2021) |
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DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
tongxie yaofang colorectal cancer network pharmacology molecular docking Medicine R |
| spellingShingle |
tongxie yaofang colorectal cancer network pharmacology molecular docking Medicine R Ling-Xia Yang Qiang Yu Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| description |
Objective: To predict the mechanism of Tongxie Yaofang in the treatment of colorectal cancer
(CRC). Methods: The active compounds and targets of Tongxie Yaofang were screened by
the TCMSP database, and the MalaCards database used “Colorectal cancer” as the key word
to search for CRC targets. After the two database were mapped, the overlapping targets are
merged. In David 6.8 database, the GO function and KEGG pathway of intersection targets
were analyzed. Cytoscape 3.7.2 was used to construct the networks of “Active compounds-
Targets” and “Herbs-Active compounds-CRC-Targets”, and the core compounds and the
key targets of Tongxie Yaofang in treating CRC were selected through Network Analysis.
THE HUMAN PROTEIN ATLAS database was used to verify the protein expression of key
genes. Using AutoDock Vina and Python scripts, the core compounds are interfaced with the
key target protein receptors. Results: TCMSP database indicated that there were 34 active
compounds and 114 targets of Tongxie Yaofang, while MalaCards database indicated that
there were 838 targets closely related to CRC, and 52 cross targets were obtained from the two
database. Go enrichment analysis showed that 1410 items were involved in the cross targets
(P < 0.05) , and the biological process (BP) was mainly concentrated in Lipid metabolism,
hormone reaction, proliferation and apoptosis of cancer cells; Cell composition (CC) mainly
affected the mitochondrial membrane potential and endoplasmic reticulum stress of CRC cells;
while Molecular Function (MF) mainly involves oxidoreductase activity, protein kinase activity,
etc. KEGG pathway enrichment analysis indicated that 104 signaling pathways were involved
in the cross targets (P < 0.05) including PI3K/Akt, TNF, TLR and so on. THE HUMAN
PROTEIN ATLAS database showed that PTGS2, PTGS1, and ESR1 showed stronger positive
protein expression in CRC tissues than normal intestinal tissues. The combination of Wogonin,
Kaempferol and beta-sitosterol with PTGS2, PTGS1 and ESR1 were lower than ≤ −5.0 kJ/mol
that showing good affinity. Conclusion: The Tongxie Yaofang in treating CRC involves many
signal pathways and biological processes, and the main active components including Wogonin,
Kaempferol, beta-sitosterol, and the key targets PTGS2, PTGS1, ESR1, may be one of the
important mechanisms. |
| format |
article |
| author |
Ling-Xia Yang Qiang Yu |
| author_facet |
Ling-Xia Yang Qiang Yu |
| author_sort |
Ling-Xia Yang |
| title |
Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| title_short |
Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| title_full |
Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| title_fullStr |
Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| title_full_unstemmed |
Mechanism of Tongxie Yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| title_sort |
mechanism of tongxie yaofang in the treatment of colorectal cancer based on network pharmacology and molecular docking |
| publisher |
Editorial Board of Journal of Hainan Medical University |
| publishDate |
2021 |
| url |
https://doaj.org/article/6b3d6e9820fc412dba2483b1187ebdc0 |
| work_keys_str_mv |
AT lingxiayang mechanismoftongxieyaofanginthetreatmentofcolorectalcancerbasedonnetworkpharmacologyandmoleculardocking AT qiangyu mechanismoftongxieyaofanginthetreatmentofcolorectalcancerbasedonnetworkpharmacologyandmoleculardocking |
| _version_ |
1718426791761149952 |