中国中药杂志

2021, v.46(04) 837-844

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基于网络药理学和分子对接探讨鸡血藤治疗肺癌的分子作用机制
Molecular mechanism of Spatholobi Caulis in treatment of lung cancer based on network pharmacology and molecular docking

陈康;金晨;程玉瑶;张庆熙;李洵珣;张凌;
CHEN Kang;JIN Chen;CHENG Yu-yao;ZHANG Qing-xi;LI Xun-xun;ZHANG Ling;School of Pharmacy,Jiangxi University of Traditional Chinese Medicine;Key Laboratory of Modern Preparation of Traditional Chinese Medicine,Ministry of Education,Jiangxi University of Traditional Chinese Medicine;

摘要(Abstract):

通过网络药理学和分子对接方法探讨鸡血藤治疗非小细胞肺癌的分子机制研究。以中药鸡血藤Spatholobi Caulis为对象,通过在中药药理学系统分析平台(TCMSP)数据库中获得鸡血藤中活性成分和相应潜在的药物靶点,利用GeneCards数据库收集癌症相关基因,借助Cytoscape软件构建鸡血藤活性成分-作用靶点-通路相互关系网络。应用DAVID数据库对靶点进行GO(gene ontology)及KEGG(Kyoto encyclopedia of genes and genomes)富集分析,并对KEGG信号通路进行可视化处理,将筛选出的化合物进行分子对接;最后,通过木犀草素、甘草查尔酮A处理人肺癌细胞A549进行核心靶点和通路的初步验证,运用CCK-8(cell counting kit-8)法检测细胞增殖,运用Western blot法检测caspase-3和Bax蛋白的表达。从中药鸡血藤中筛选出23个活性成分,潜在药物靶点170个,共涉及127条通路。分子对接结果表明,甘草查尔酮A、(Z)-3-(4-羟基-3-甲氧基苯基)-N-[2-(4-羟基苯基)乙基]丙烯酰胺、consume close grain与关键靶点EGFR成功对接,3个化合物的结合能小于-5 kcal·mol~(-1)。CCK-8法检测结果表明,木犀草素、甘草查尔酮A、鸡血藤提取物对人肺癌A549细胞有抑制作用。Western blot结果表明木犀草素、甘草查尔酮A、鸡血藤提取物能通过提高促凋亡因子caspase-3和Bax的表达,诱导细胞凋亡。该研究通过网络药理学与分子对接来研究鸡血藤抗肺癌作用,为后续鸡血藤治疗肺癌分子机制提供思路。
In this paper, the molecular mechanism of Spatholobi Caulis in the treatment of non-small cell lung cancer(NSCLC) was studied through network pharmacology and molecular docking analysis. With traditional Chinese medicine(TCM) Spatholobi Caulis as the study object, active ingredients of Spatholobi Caulis and corresponding potential drug targets were obtained from Traditio-nal Chinese Medicine Pharmacology Platform(TCMSP) database; GeneCards database was used to collect cancer-related genes; Cytoscape software was used to build Spatholobi Caulis active ingredient-target-pathway relationship network. DAVID database was used for GO and KEGG enrichment analysis of targets, KEGG signaling pathway was visualized, and compounds were screened out for molecular docking. Finally, in vitro experiments on human lung cancer cells, A549 treated with luteolin and licochalcone A were used to preliminarily verify the core targets and pathways, cell proliferation was detected by CCK-8 method, and expressions of caspase-3 and Bax protein were detected by Western blot. A total of 23 active components and 170 potential drug targets were selected from Spatholobi Caulis, involving 127 pathways in total. Molecular docking results showed that licochalcone A,(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-phenyl) ethyl] acrylamide, consumeclose grain successfully docked with the key target EGFR, and binding energy of the three compounds was less than-5 kcal·mol~(-1). CCK-8 results showed that luteolin, licochalcone A, and Spatholobi Caulis extract had the inhibitory effect on human lung cancer A549 cells. Western blot showed that luteolin, licochalcone A and Spatholobi Caulis extract could induce cell apoptosis by increasing the expressions of pro-apoptotic factors caspase-3 and Bax. In this study, the anti-lung cancer effect of Spatholobi Caulis was studied through network pharmacology and molecular docking, in order to provide ideas for the molecular mechanism of Spatholobi Caulis in the treatment of lung cancer.

关键词(KeyWords): 网络药理学;分子对接;肺癌;鸡血藤;分子作用机制
network pharmacology;molecular docking;lung cancer;Spatholobi Caulis;molecular mechanism

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(81460595,81960697)

作者(Author): 陈康;金晨;程玉瑶;张庆熙;李洵珣;张凌;
CHEN Kang;JIN Chen;CHENG Yu-yao;ZHANG Qing-xi;LI Xun-xun;ZHANG Ling;School of Pharmacy,Jiangxi University of Traditional Chinese Medicine;Key Laboratory of Modern Preparation of Traditional Chinese Medicine,Ministry of Education,Jiangxi University of Traditional Chinese Medicine;

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DOI: 10.19540/j.cnki.cjcmm.20201118.401

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