基于网络药理学和分子对接探讨桫椤叶治疗非小细胞肺癌的作用机制  

Exploring The Mechanism of Action of Alsophila Spinulosa Leaves In The Treatment of Non-small Cell Lung Cancer Based on Network Pharmacology and Molecular Docking

作　　者：彭浩原 郑伟 许建[3] 龚军[3] 师健友 童荣生 PENG Haoyuan;ZHENG Wei;XU Jian;GONG Jun;SHI Jianyou;TONG Rongsheng(Department of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611100,China;The Department of Traditional Chinese Medicine,Second Affiliated Hospital of the Army Medical University,Chongqing 400037,China;The Department of Hepatobiliary Surgery,Sichuan Provincial People’s Hospital,Sichuan Academy of Medical Sciences,Chengdu 610072,China;Department of Pharmacy,Sichuan Provincial People’s Hospital,Sichuan Academy of Medical Sciences,Chengdu 610031,China)

机构地区：[1]成都中医药大学药学院,四川成都611100 [2]陆军军医大学第二附属医院中医科,重庆400037 [3]四川省医学科学院,四川省人民医院肝胆胰外科,四川成都610072 [4]四川省医学科学院,四川省人民医院药学部,四川成都610031

出　　处：《合成化学》2024年第11期963-972,共10页Chinese Journal of Synthetic Chemistry

基　　金：西南特色中药资源国家重点实验室开放基金资助项目(2021HX026);四川省科技计划项目(2022YFS0224)。

摘　　要：本研究基于网络药理学与分子对接的方法,探讨桫椤叶活性成分可能作用于非小细胞肺癌治疗的药效物质基础、潜在靶标及作用机制。通过文献调研与数据库筛选,构建药物-疾病共同靶点,数据分析可视化后,寻找药物作用非小细胞肺癌的核心靶点以及信号通路机制,最后进行分子对接进行结合能评估。前期实验室研究以及文献检索获得桫椤叶中6种核心有效成分:山奈酚、β-谷甾醇、牡荆素、异荭草素、咖啡酸和原儿茶酸,其中筛选药物治疗相关靶点544个,筛选出治疗非小细胞肺癌相关靶点381个,药物-疾病共同靶点82个。预测分析得到5个核心靶点蛋白SRC、STAT3、EGFR、ATK1和PTGS,通过分子对接发现主要靶点SRC、EGFR、ATK1和PTGS可能是药物与靶点相互作用发挥治疗非小细胞肺癌的作用。本研究揭示了桫椤叶通过调控多靶点、多途径发挥对非小细胞肺癌的治疗作用,为桫椤叶的研究和应用奠定了基础。The present study was based on network pharmacology and molecular docking to explore the pharmacodynamic basis,potential targets and mechanism of action of the active ingredients for Alsophila spinulosa leaves in the treatment of non-small cell lung cancer(NSCLC).By literature research and database screening,we constructed drug-disease common targets,then we searched for the core targets and signaling pathway mechanisms of NSCLC by data analysis and visualization,and finally carried out molecular docking to evaluate the binding capacity.Six core active ingredients in Alsophila spinulosa leaves,including kaempferol,β-sitosterol,vitexin,isoorientin,caffeic acid and protocatechuic acid,were obtained from the preliminary laboratory study and literature search,of which 544 drug-related targets were screened,381 targets related to the treatment of NSCLC were screened,and 82 drug-disease common targets were identified.Predictive analysis yielded five core target proteins SRC,STAT3,EGFR,ATK1 and PTGS.Through molecular docking revealed that the main targets SRC,EGFR,ATK1 and PTGS might be the drug-target interactions to play a role in the treatment of NSCLC.The present study reveals that the therapeutic effect of Alsophila spinulosa leaves on NSCLC is exerted by regulating multiple targets and pathways,which lays the foundation for the research and application of Alsophila spinulosa leaves.

关 键 词：网络药理学 桫椤叶 分子对接 非小细胞肺癌 药效成分 

分 类 号：R285[医药卫生—中药学]