文章摘要
宫贺,孟鋆钰,伦昕月,陈海霞,颜超华,郑婧柔,苏月芬,张豪,赛春梅.基于网络药理学和分子对接技术探讨徐长卿治疗宫颈癌的作用机制[J].济宁医学院学报,2022,45(6):392-399
基于网络药理学和分子对接技术探讨徐长卿治疗宫颈癌的作用机制
Research on mechanisms of Cynanchum paniculatum in treatment of cervical cancer based on network pharmacology and molecular docking technology
投稿时间:2022-05-04  
DOI:10.3969/j.issn.1000-9760.2022.06.003
中文关键词: 徐长卿;宫颈癌;网络药理学;分子对接;作用机制;信号通路
英文关键词: Cynanchum paniculatum;Cervical cancer;Network pharmacology;Molecular docking;Mechanism of action;Signaling pathway
基金项目:国家自然科学基金(31800282);济宁医学院大学生创新创业项目(CX2021061);济宁医学院贺林院士新医学临床转化工作站科研基金(JYHL2022ZD03)
作者单位E-mail
宫贺 济宁医学院药学院, 日照 276826  
孟鋆钰 济宁医学院药学院, 日照 276826  
伦昕月 沈阳药科大学中药学院, 沈阳 110016  
陈海霞 济宁医学院药学院, 日照 276826  
颜超华 济宁医学院药学院, 日照 276826  
郑婧柔 济宁医学院药学院, 日照 276826  
苏月芬 济宁医学院药学院, 日照 276826  
张豪 潍坊医学院药学院, 潍坊 261053  
赛春梅 济宁医学院药学院, 日照 276826 saichunmei1980@163.com 
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中文摘要:
      目的 基于网络药理学的研究方法和分子对接技术探讨徐长卿治疗宫颈癌的作用机制。方法 利用TCMSP数据库筛选出徐长卿的活性成分,在SwissTargetPrediction和Targetnet数据平台预测药物活性成分的作用靶点。利用Genecards、OMIM和TTD 3个数据库检索宫颈癌的相关靶点,借助Venny在线工具筛选药物与疾病的交集靶点,并采用Cytoscape软件构建徐长卿─活性成分─靶点相互作用网络。运用String数据库对交集靶点进行PPI网络分析,并使用Metascape数据库对交集靶点进行KEGG信号通路富集分析和GO通路富集分析。最后,借助AutoDock和PyMol软件进行分子对接验证。结果 经筛选得到6种徐长卿的有效活性成分,包括Tomentolide A、cynapanoside C、cynatratoside B等,以及24个徐长卿与宫颈癌的相互作用靶点,如JUN、MMP2、AURKA等。KEGG富集分析显示徐长卿治疗宫颈癌的主要通路有Pathways in cancer、Endocrine resistance、Estrogen signaling pathway等。GO富集发现徐长卿可参与腺体发育,且具有蛋白丝氨酸/苏氨酸/酪氨酸激酶活性。徐长卿的有效活性成分与关键靶点蛋白的分子对接具有较强的结合能力。结论 徐长卿可能通过作用于EGFR、JUN、MTOR、PIK3CA等关键靶点和调节PI3K/AKT/MTOR、Ras/Raf/MEK/ERK两条信号通路,从而抑制宫颈癌细胞的增殖与促进癌细胞凋亡,达到治疗宫颈癌的作用。
英文摘要:
      Objective To explore the mechanism of Cynanchum paniculatum in the treatment of cervical cancer based on the technology of network pharmacology and molecular docking.Methods The active ingredients of Cynanchum paniculatum were selected using the TCMSP database,and the targets of action of the active ingredients of the drug were predicted in SwissTargetPrediction and Targetnet data platforms.Three databases,Genecards,OMIM and TTD,were used to retrieve the relevant targets in cervical cancer,and the drug-disease intersection targets were screened by Venny online tool,and Cytoscape software was used to construct the Cynanchum paniculatum-Active ingredient-Target interaction network.PPI network analysis was performed on the intersecting targets using String database,and KEGG and GO pathway enrichment analysis were performed on the intersecting targets using Metascape database.Finally,molecular docking was verified using AutoDock and PyMol software.Results Six active ingredients of Cynanchum paniculatum,including tomentolide A,cynapanoside C,cynatratoside B,etc,and 24 interaction targets of Cynanchum paniculatum with cervical cancer,such as JUN,MMP2,AURKA,etc,were screened.KEGG enrichment analysis showed that the main pathways of Cynanchum paniculatum for cervical cancer were Pathways in cancer,Endocrine resistance,Estrogen signaling pathway,etc.GO enrichment revealed that Cynanchum paniculatum could be involved in gland development,reproductive system development,and had protein serine/threonine/tyrosine kinase activity.The active ingredients of Cynanchum paniculatum have high binding ability to the molecular docking of key target proteins.RConclusion Cynanchum paniculatum may act on key targets such as EGFR,JUN,MTOR,PIK3CA and regulate the PI3K/AKT/MTOR and Ras/Raf/MEK/ERK signaling pathways to inhibit the proliferation of cervical cancer cells and promote apoptosis of cancer cells,thus achieving a therapeutic effect on cervical cancer.
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