基于网络药理学和分子对接探讨威麦宁治疗肺腺癌的机制研究  

Exploration on mechanism of Weimaining in treatmentof LUAD based on network pharmacology and molecular docking

作　　者：胡伟 陶姣阳 莫泽君 林耀煌 梁娇 李嘉凯 HU Wei;TAO Jiao-yang;MO Ze-jun;LIN Yao-huang;LIANG Jiao;LI Jia-kai(Pharmacy Dept,the Second Affiliated Hospital of Zhejiang University Medical College,Hangzhou 310009,China)

机构地区：[1]浙江大学医学院附属第二医院药学部,浙江杭州310009

出　　处：《中国药理学通报》2021年第3期430-436,共7页Chinese Pharmacological Bulletin

基　　金：浙江省药学会科研专项(No 2019ZY17)。

摘　　要：目的基于网络药理学和分子对接探讨威麦宁治疗肺腺癌(LUAD)的机制研究。方法通过检索TCMSP、TCMID、BATMAN-TCM和ETCM数据平台筛选出威麦宁(金荞麦根茎)主要活性成分,然后利用TCMSP和DrugBank平台预测其靶点,并根据文献补充成分及靶点;通过GEO数据库搜索并筛选LUAD表达数据集,用R语言分析获得差异表达基因;采用String数据库和Cytoscape 3.7.2软件构建药物疾病交集靶点PPI网络,利用Metascape平台对交集靶点进行GO富集分析和KEGG通路富集分析;使用分子对接方法对核心成分与靶点进行对接验证。结果经过对OB、DL初步筛选,获得16个活性成分和353个潜在靶点,其中MMP-9、MMP-1、CAT等靶点与LUAD密切相关。威麦宁治疗LUAD主要涉及液体剪切应力和动脉粥样硬化、癌症通路、AGE-RAGE信号通路、p53信号通路等。结论探讨了威麦宁治疗LUAD主要有效成分、作用靶点,以及相关的通路,并为进一步的研究提供依据和思路。Aim To investigate the pharmacological mechanism of Weimaining in the treatment of lung adenocarcinoma(LUAD),using a network pharmacology and molecular docking approach.Methods The active components and potential targets of Weimanin(Rhizoma Fagopyri Cymosi)were screened out through TCMSP,TCMID,BATMAN-TCM and ETCM data platform,and supplemented with literature.The gene expression data of LUAD were obtained from the Gen Expression Omnibus database(GEO),and the differentially expressed genes were determined using R software.A protein-protein interaction(PPI)network of intersection targets was constructed by STRING and visualized by Cytoscape software,and GO functional annotation and KEGG pathway enrichment analysis were performed by Metascape platform.Finally,molecular docking studies were carried out to verify the binding of core components and targets.Results Selecting the OB and DL as filter condition,16 active ingredients and 353 potential targets were involved.MMP-9,MMP-1,CAT and other targets were closely related to LUAD.The KEGG analysis showed that target genes were enriched in several key cancer-related signaling pathways,including the Fluid shear stress and atherosclerosis,Pathways in cancer,AGE-RAGE signaling pathway,p53 signaling pathway,etc.Conclusions The present study investigates the main active components,targets and related pathways of Weimaining in the treatment of LUAD,which provides the theoretical basis and ideas for further research.

关 键 词：威麦宁 肺腺癌 网络药理学 分子对接 信号通路 作用机制 

分 类 号：R284.1[医药卫生—中药学] R289.5[医药卫生—中医学]