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Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer
Objective: Colon cancer is a malignant neoplastic disease that seriously endangers the health of patients. Pulsatilla decoction (PD) has some therapeutic effects on colon cancer. This study is based on the analytical methods of network pharmacology and molecular docking to study the mechanism of PD...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393233/ https://www.ncbi.nlm.nih.gov/pubmed/36003525 http://dx.doi.org/10.3389/fphar.2022.940508 |
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author | Liu, Huan Hu, Yuting Qi, Baoyu Yan, Chengqiu Wang, Lin Zhang, Yiwen Chen, Liang |
author_facet | Liu, Huan Hu, Yuting Qi, Baoyu Yan, Chengqiu Wang, Lin Zhang, Yiwen Chen, Liang |
author_sort | Liu, Huan |
collection | PubMed |
description | Objective: Colon cancer is a malignant neoplastic disease that seriously endangers the health of patients. Pulsatilla decoction (PD) has some therapeutic effects on colon cancer. This study is based on the analytical methods of network pharmacology and molecular docking to study the mechanism of PD in the treatment of colon cancer. Methods: Based on the Traditional Chinese Medicine Systems Pharmacology Database, the main targets and active ingredients in PD were filtered, and then, the colon cancer-related targets were screened using Genecards, OMIM, PharmGKB, and Drugbank databases. Then, the screened drug and disease targets were Venn analyzed to obtain the intersection targets. Cytoscape software was used to construct the “Components–Targets–Pathway” map, and the String database was used to analyze the protein interaction network of the intersecting targets and screen the core targets, and then, the core targets were analyzed using Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. Molecular docking was implemented using AutoDockTools to predict the binding capacity for the core targets and the active components in PD. Results: Sixty-five ingredients containing 188 nonrepetitive targets were screened and 180 potential targets of PD anticolon cancer were identified, including 10 core targets, namely, MAPK1, JUN, AKT1, TP53, TNF, RELA, MAPK14, CXCL8, ESR1, and FOS. The results of GO analysis showed that PD anticolon cancer may be related to cell proliferation, apoptosis, energy metabolism, immune regulation, signal transduction, and other biological processes. The results of KEGG analysis indicated that the PI3K-Akt signaling pathway, MAPK signaling pathway, proteoglycans in cancer, IL-17 signaling pathway, cellular senescence, and TNF signaling pathway were mainly involved in the regulation of tumor cells. We further selected core targets with high degree values as receptor proteins for molecular docking with the main active ingredients of the drug, including MAPK1, JUN, and AKT1. The docking results showed good affinity, especially quercetin. Conclusion: This study preliminarily verified that PD may exert its effect on the treatment of colon cancer through multi-ingredients, multitargets, and multipathways. This will deepen our understanding of the potential mechanisms of PD anticolon cancer and establish a foundation for further basic experimental research. |
format | Online Article Text |
id | pubmed-9393233 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-93932332022-08-23 Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer Liu, Huan Hu, Yuting Qi, Baoyu Yan, Chengqiu Wang, Lin Zhang, Yiwen Chen, Liang Front Pharmacol Pharmacology Objective: Colon cancer is a malignant neoplastic disease that seriously endangers the health of patients. Pulsatilla decoction (PD) has some therapeutic effects on colon cancer. This study is based on the analytical methods of network pharmacology and molecular docking to study the mechanism of PD in the treatment of colon cancer. Methods: Based on the Traditional Chinese Medicine Systems Pharmacology Database, the main targets and active ingredients in PD were filtered, and then, the colon cancer-related targets were screened using Genecards, OMIM, PharmGKB, and Drugbank databases. Then, the screened drug and disease targets were Venn analyzed to obtain the intersection targets. Cytoscape software was used to construct the “Components–Targets–Pathway” map, and the String database was used to analyze the protein interaction network of the intersecting targets and screen the core targets, and then, the core targets were analyzed using Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. Molecular docking was implemented using AutoDockTools to predict the binding capacity for the core targets and the active components in PD. Results: Sixty-five ingredients containing 188 nonrepetitive targets were screened and 180 potential targets of PD anticolon cancer were identified, including 10 core targets, namely, MAPK1, JUN, AKT1, TP53, TNF, RELA, MAPK14, CXCL8, ESR1, and FOS. The results of GO analysis showed that PD anticolon cancer may be related to cell proliferation, apoptosis, energy metabolism, immune regulation, signal transduction, and other biological processes. The results of KEGG analysis indicated that the PI3K-Akt signaling pathway, MAPK signaling pathway, proteoglycans in cancer, IL-17 signaling pathway, cellular senescence, and TNF signaling pathway were mainly involved in the regulation of tumor cells. We further selected core targets with high degree values as receptor proteins for molecular docking with the main active ingredients of the drug, including MAPK1, JUN, and AKT1. The docking results showed good affinity, especially quercetin. Conclusion: This study preliminarily verified that PD may exert its effect on the treatment of colon cancer through multi-ingredients, multitargets, and multipathways. This will deepen our understanding of the potential mechanisms of PD anticolon cancer and establish a foundation for further basic experimental research. Frontiers Media S.A. 2022-08-08 /pmc/articles/PMC9393233/ /pubmed/36003525 http://dx.doi.org/10.3389/fphar.2022.940508 Text en Copyright © 2022 Liu, Hu, Qi, Yan, Wang, Zhang and Chen. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Pharmacology Liu, Huan Hu, Yuting Qi, Baoyu Yan, Chengqiu Wang, Lin Zhang, Yiwen Chen, Liang Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title | Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title_full | Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title_fullStr | Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title_full_unstemmed | Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title_short | Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
title_sort | network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer |
topic | Pharmacology |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393233/ https://www.ncbi.nlm.nih.gov/pubmed/36003525 http://dx.doi.org/10.3389/fphar.2022.940508 |
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