摘要
目的:采用网络药理学和分子对接的方法分析苎麻根治疗胃癌作用机制.方法:通过TCMSP以及中国知网、万方等数据库的文献资料,检索苎麻根的活性成分和成分靶点,采用GeneCards、DisGeNET等数据库收集疾病靶点,绘制苎麻根活性成分-胃癌主要靶点的关系图和胃癌靶点的互作关系图,利用ClusterProfiler包进行GO和KEGG通路分析,分子对接验证预测结果并进行渲染.结果:通过筛选及查找文献获得11个苎麻根有效活性成分,包括β-谷甾醇、大黄素、棕榈酸、常春藤皂苷元、熊果酸等;77个潜在靶点,涉及ALB、SRC、MDM2、MAPK8、PIK3R1、MAPK14等;苎麻根活性成分通过1203个生物学过程和142条KEGG通路治疗胃癌.分子对接结合能位于-4.6 kcal/mol与-12.4 kcal/mol之间,对接结果良好.结论:苎麻根治疗胃癌可能是通过协调多成分、多靶点、多通路的综合效果.
Abstract
Objective To analyze the mechanism of Boehmeria nivea root in the treatment of gastric cancer based on network pharmacology and molecular docking.Methods The active ingredients of B.nivea root and their targets were collected from TCMSP,CNKI,Wanfang,etc..Disease targets were obtained from databases such as GeneCards and DisGeNET.The rela-tionships between the active ingredients of B.nivea root and the major targets of gastric cancer,as well as the interactions a-mong the disease targets were plotted.GO and KEGG pathway analyses were performed using ClusterProfiler package.Mo-lecular docking was used for verification and rendering.Results Eleven active ingredients were obtained,including β-si-tosterol,emodin,palmitic acid,hederagenin,and ursolic acid,and 77 potential targets were predicted,including ALB,SRC,MDM2,MAPK8,PIK3R1,and MAPK14.The active ingredients of B.nivea root were shown to be involved in 1203 biological processes and 142 KEGG pathways in the treatment of gastric cancer.The binding energies ranged from-4.6 kcal/mol to-12.4 kcal/mol,indicating favorable docking results.Conclusion B.nivea root treats gastric cancer by coordi-nating the combined effects of multiple components,targets,and pathways.
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