| 张丽蓉,楼烨亮,王可,朱美晓.基于网络药理学及分子对接研究泽漆萜类成分抗非小细胞肺癌作用机制[J].浙江中西医结合杂志,2022,32(1): |
| 基于网络药理学及分子对接研究泽漆萜类成分抗非小细胞肺癌作用机制 |
| Predict Mechanisms of Euphorbia helioscopia L. in Treatment of NSCLC Base on Network Pharmacology and Molecular Docking |
| 投稿时间：2021-09-06 修订日期：2021-12-21 |
| DOI： |
| 中文关键词: 网络药理学 分子对接 非小细胞肺癌 泽漆 萜类成分 |
| 英文关键词:Network Pharmacology, Molecular docking, NSCLC, Euphorbia helioscopia L., terpenoids |
| 基金项目: |
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| 中文摘要: |
| 目的 基于网络药理学及分子对接研究泽漆萜类成分抗非小细胞肺癌（NSCLC）作用机制。方法 通过多种文献数据库及TCMSP数据库检索并筛选泽漆萜类成分，通过Swiss Target Prediction平台预测活性成分靶点；在Gene Cards和CTD中检索筛选NSCLC的治疗靶点；利用Cytoscape软件构建泽漆萜类成分抗NSCLC的活性成分-作用靶点网络和蛋白质相互作用（PPI）网络；使用David数据库对泽漆萜类成分抗NSCLC的作用靶点进行GO功能和KEGG通路富集分析；应用autodock vina软件对关键活性成分和靶点进行分子对接验证。结果 共得到活性成分靶点484个，NSCLC治疗靶点1071个，泽漆萜类成分抗NSCLC的107个靶点。euphohelioscopin B、euphornin K、euphornin A、euphoscopin A及euphoscopin E为关键性萜类成分；MAPK1、MAPK3、PIK3CA、CCND1及EGFR为核心靶点。GO富集分析及KEGG富集分析显示，泽漆萜类成分参与多种生物学过程及通路的调控，主要涉及ErbB信号通路、HIF-1信号通路、TNF信号通路、PI3K-Akt信号通路等；分子对接结果提示关键成分与关键靶点有较好的结合活性。结论 泽漆萜类成分抗NSCLC作用具有多成分、多靶点、多途径的特点，可通过调控肿瘤细胞的增殖、生长、侵袭及凋亡等功能以发挥作用。 |
| 英文摘要: |
| Objective To study the mechanisms of Euphorbia helioscopia L. in prevention and treatment of none-small cell lung cancer (NSCLC) based on network pharmacology and molecular docking. Methods The terpenoids of Euphorbia helioscopia L. were retrieved and selected from several document?databases and TCMSP. And the targets of terpenoids were predicted by Swiss Target Prediction. The therapeutic?targets of NSCLC were collected from Gene Cards and CTD databases. The active component-target network and PPI network of Euphorbia helioscopia L. on NSCLC were constructed by Cytoscape. David database was employed for GO and KEGG enrichment analysis of the active targets of Euphorbia helioscopia L. on NSCLC. Autodock vina was employed for molecular docking verification of the core ingredients with targets. Results The results revealed 484 targets of terpenoids, 1071 therapeutic targets of NSCLC and 107 targets of terpenoidss of Euphorbia helioscopia L. on NSCLC. Euphohelioscopin B、euphornin K、euphornin A、euphoscopin A and euphoscopin E were the core terpenoids. MAPK1、MAPK3、PIK3CA、CCND1 and EGFR were the core targets. GO and KEGG enrichment analysis showed that terpenoids of Euphorbia helioscopia L. were involved in the regulation of various biological processes and pathways, which mainly involved ErbB signaling pathway, HIF-1 signaling pathway, TNF signaling pathway, PI3K-Akt signaling pathway and so on. The results of molecular docking suggested that the core ingredients were well combined with the core targets. Conclusion Euphorbia helioscopia L. had therapeutic effects on NSCLC with the characteristics of multi-component, multi-target and multi-pathway by regulating the proliferation, growth, invasion and apoptosis of cancer cells. |
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