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Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking

Taxanes are natural compounds for the treatment of lung cancer, but the molecular mechanism behind the effects is unclear. In the present study, through network pharmacology and molecular docking, the mechanism of the target and pathway of taxanes in the treatment of lung cancer was studied. The tax...

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Autores principales: Zhang, Yajing, Zhao, Zirui, Li, Wenlong, Tang, Yuanhu, Wang, Shujie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10453041/
https://www.ncbi.nlm.nih.gov/pubmed/37623233
http://dx.doi.org/10.3390/cimb45080414
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author Zhang, Yajing
Zhao, Zirui
Li, Wenlong
Tang, Yuanhu
Wang, Shujie
author_facet Zhang, Yajing
Zhao, Zirui
Li, Wenlong
Tang, Yuanhu
Wang, Shujie
author_sort Zhang, Yajing
collection PubMed
description Taxanes are natural compounds for the treatment of lung cancer, but the molecular mechanism behind the effects is unclear. In the present study, through network pharmacology and molecular docking, the mechanism of the target and pathway of taxanes in the treatment of lung cancer was studied. The taxanes targets were determined by PubChem database, and an effective compounds-targets network was constructed. The GeneCards database was used to determine the disease targets of lung cancer, and the intersection of compound targets and disease targets was obtained. The Protein–Protein Interaction (PPI) network of the intersection targets was analyzed, and the PPI network was constructed by Cytoscape 3.6.0 software. The hub targets were screened according to the degree value, and the binding activity between taxanes and hub targets was verified by molecular docking. The results showed that eight taxane-active compounds and 444 corresponding targets were screened out, and 131 intersection targets were obtained after mapping with lung cancer disease targets. The hub targets obtained by PPI analysis were TP53, EGFR, and AKT1. Gene Ontology (GO) biological function enrichment analysis obtained 1795 biological process (BP) terms, 101 cellular component (CC) terms, and 164 molecular function (MF) terms. There were 179 signaling pathways obtained by Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Twenty signaling pathways were screened out, mainly pathways in cancer, proteoglycans in cancer pathway, microRNAs in cancer pathway, and so on. Molecular docking shows that the binding energies of eight taxanes with TP53, EGFR, and AKT1 targets were less than −8.8 kcal/mol, taxanes acts on TP53, EGFR, and AKT1 targets through pathways in cancer, proteoglycans in cancer pathway and microRNAs in cancer pathway, and plays a role in treating lung cancer in biological functions such as protein binding, enzyme binding, and identical protein binding.
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spelling pubmed-104530412023-08-26 Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking Zhang, Yajing Zhao, Zirui Li, Wenlong Tang, Yuanhu Wang, Shujie Curr Issues Mol Biol Article Taxanes are natural compounds for the treatment of lung cancer, but the molecular mechanism behind the effects is unclear. In the present study, through network pharmacology and molecular docking, the mechanism of the target and pathway of taxanes in the treatment of lung cancer was studied. The taxanes targets were determined by PubChem database, and an effective compounds-targets network was constructed. The GeneCards database was used to determine the disease targets of lung cancer, and the intersection of compound targets and disease targets was obtained. The Protein–Protein Interaction (PPI) network of the intersection targets was analyzed, and the PPI network was constructed by Cytoscape 3.6.0 software. The hub targets were screened according to the degree value, and the binding activity between taxanes and hub targets was verified by molecular docking. The results showed that eight taxane-active compounds and 444 corresponding targets were screened out, and 131 intersection targets were obtained after mapping with lung cancer disease targets. The hub targets obtained by PPI analysis were TP53, EGFR, and AKT1. Gene Ontology (GO) biological function enrichment analysis obtained 1795 biological process (BP) terms, 101 cellular component (CC) terms, and 164 molecular function (MF) terms. There were 179 signaling pathways obtained by Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Twenty signaling pathways were screened out, mainly pathways in cancer, proteoglycans in cancer pathway, microRNAs in cancer pathway, and so on. Molecular docking shows that the binding energies of eight taxanes with TP53, EGFR, and AKT1 targets were less than −8.8 kcal/mol, taxanes acts on TP53, EGFR, and AKT1 targets through pathways in cancer, proteoglycans in cancer pathway and microRNAs in cancer pathway, and plays a role in treating lung cancer in biological functions such as protein binding, enzyme binding, and identical protein binding. MDPI 2023-08-07 /pmc/articles/PMC10453041/ /pubmed/37623233 http://dx.doi.org/10.3390/cimb45080414 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Yajing
Zhao, Zirui
Li, Wenlong
Tang, Yuanhu
Wang, Shujie
Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title_full Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title_fullStr Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title_full_unstemmed Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title_short Mechanism of Taxanes in the Treatment of Lung Cancer Based on Network Pharmacology and Molecular Docking
title_sort mechanism of taxanes in the treatment of lung cancer based on network pharmacology and molecular docking
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10453041/
https://www.ncbi.nlm.nih.gov/pubmed/37623233
http://dx.doi.org/10.3390/cimb45080414
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