基于网络药理学和分子对接技术探讨康艾注射液治疗非小细胞肺癌的作用机制  

Exploring the mechanisms of Kangai Injection in treatment of non-small cell lung cancer based on network pharmacology and molecular docking

作　　者：陈婧 CHEN Jing(Department of Pharmacy,Affiliated Hospital of Jiangsu University,Zhenjiang 212000,China)

机构地区：[1]江苏大学附属医院药剂科,江苏镇江212000

出　　处：《中国处方药》2025年第3期1-6,共6页Journal of China Prescription Drug

摘　　要：目的采用网络药理学方法和分子对接技术,探讨康艾注射液治疗非小细胞肺癌(NSCLC)的作用机制。方法通过TCMSP、GeneCards、STRING数据库获得康艾注射液活性成分、作用靶点以及NSCLC相关疾病靶点,采用Cytoscape 3.9.1软件绘制“化学成分-靶点-NSCLC”网络图,采用STRING和DAVID数据库进行蛋白质-蛋白质相互作用(PPI)、基因本体论(GO)功能富集分析及京都基因与基因组百科全书(KEGG)通路富集分析,使用PyMOL、AutoDock Tools软件以及RCSB PDB数据库对活性成分与关键靶点进行分子对接。结果共筛选出38个康艾注射液活性成分和244个关键靶点,通过深入分析成分及其对应的靶点,结合GO功能富集分析和KEGG通路富集分析,结果显示康艾注射液可能通过促进肿瘤细胞凋亡,抑制肿瘤细胞的增殖,抑制肿瘤血管生成等机制发挥抗肿瘤作用。分子对接结果显示,康艾注射液中活性成分与关键靶点间存在分子结合位点。结论本研究初步阐释了康艾注射液通过多靶点、多途径治疗NSCLC的基本药理作用及其机制,为进一步深入研究提供了参考。Objective To explore the therapeutic mechanism of Kangai Injection in the treatment of non-small cell lung cancer(NSCLC)by using network pharmacology and molecular docking techniques.Methods The active components,targets and NSCLC related disease targets of Kangai Injection were obtained by TCMSP,GeneCards and STRING database.Cytoscape 3.9.1 software was used to plot the chemical composition-target-NSCLC network.STRING and DAVID databases were used for protein-protein interaction(PPI),gene ontology(GO)function enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis.PyMOL,AutoDock Tools software and RCSB PDB database were used for molecular docking between active components and key targets.Results A total of 38 active components and 244 key targets of Kangai Injection were screened.Through in-depth analysis of the components and their corresponding targets,combined with GO function and KEGG pathway enrichment analysis,the results showed that Kangai Injection may play an anti-tumor role by promoting apoptosis of the tumor cells,inhibiting proliferation of the tumor cells,inhibiting tumor angiogenesis and other mechanisms.Molecular docking results showed that there were molecular binding sites between the active components and the key targets in Kangai Injection.Conclusion This study preliminarily explained the basic pharmacological actions and mechanism of Kangai Injection in the treatment of NSCLC through multi-target and multi-pathway,providing a reference for further research.

关 键 词：康艾注射液 非小细胞肺癌 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]