基于网络药理学和分子对接研究三仁汤治疗肺癌的分子机制
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R273;R734.2

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浙江省大学生科技创新活动计划(新苗人才计划)项目(2019R410007)


A Study on Molecular Mechanism of Sanren Tang in Treating Lung Cancer Based on Network Pharmacology and Molecular Docking
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    摘要:

    目的:采用网络药理学方法筛选三仁汤君药药对(SRJMP)的活性成分及核心靶点,探讨三仁汤君药药对治疗肺癌的作用机制。方法:依托中药系统药理学分析平台(TCMSP),检索三仁汤 3 味中药相关的所有化学成分及预测作用靶点,采用STRING 数据库与 Cytoscape 软件构建“药物-活性成分-靶点”网络和蛋白互作网络,通过 ClusterProfiler、ClueGO、DAVID 数据库对核心靶点进行基因本体(GO)分析及京都基因和基因组百科全书(KEGG)通路富集。把候选作用靶点映射在 KEGG 通路图上分析结果,最后应用 AutoDock 软件进行分子对接。结果:共筛选出 40 个活性成分和 222 个相应蛋白靶点。首要分析核心靶点47 个,GO 分析共包含 117 条富集结果,KEGG 通路富集筛选出 30 条通路。结论:通过网络药理学验证了 SRJMP 多成分、多靶点、多通路的特点,其可能是通过调控免疫细胞分化,肿瘤相关信号通路以及干预细胞代谢过程,达到抗肿瘤作用。

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    Abstract:Objective:To explore the mechanism of action of Sanren Tang Jun Medicinal Pair(SRJMP) in treating lung cancer by screening the active components and core targets of SRJMP. Methods: Based on the platform of Traditional Chinese Medicine Systematic Pharmacology(TCMSP), all the chemical components and predicted targets of Sanren Tang were retrieved. The STRING database and Cytoscape software were used to construct a network of “drug- active component-target” and a network of protein interaction. A gene ontology(GO) analysis of the core targets were carried out, and enriched by Kyoto Encyclopedia of Genes and Genomes(KEGG) through ClusterProfiler,ClueGO and DAVID databases. The candidate targets were mapped on the KEGG pathway to analyze the results,and finally the AutoDock software was used for molecular docking. Results:A total of 40 active components and 222 corresponding protein targets were selected. There were 47 core targets firstly analyzed,117 enrichment results included in GO analysis,and 30 pathways screened out by KEGG enrichment. Conclusion:The characteristics of SRJMP on multi-component,multi-target and multi-pathway are verified through network pharmacology,whose mechanism may be regulating immune cell differentiation,tumor- related signaling pathways and interfering cell metabolism process to achieve anti-tumor effect.

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戴淑颖,张郜晨茜,陈婷,陈一乙,舒琦瑾.基于网络药理学和分子对接研究三仁汤治疗肺癌的分子机制[J].新中医,2020,52(22):31-39

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  • 在线发布日期: 2020-11-27
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