标题：基于网络药理学和分子对接技术探讨脑血疏口服液治疗缺血性卒中的作用机制

      作者：惠红岩 1，周芳 1，周祥 2    新乡医学院第一附属医院临床药学学部 1、神经外科二病区 2，河南 卫辉 453100

      卷次： 2023年34卷21期

      【摘要】 目的 采用网络药理学和分子对接技术探索脑血疏口服液治疗缺血性卒中的药效物质基础与潜在作用机制。方法 基于脑血疏口服液与缺血性卒中的共同靶点构建“单味药-活性成分-作用靶点”网络；通过String数据库构建蛋白互作(PPI)网络；Metascape数据库进行GO功能和KEGG通路注释与富集分析；分子对接分析预测关键的活性成分与靶点的结合互作。结果 “单味药-活性成分-作用靶点”网络中获得脑血疏口服液治疗缺血性卒中的可能活性成分29个，作用靶点67个，其中关键活性成分包括山柰酚、β-胡萝卜苷、胡萝卜苷等；PPI 网络分析获得AKT1、PTGS2、EGFR、SRC等关键靶点，其中山柰酚与以上四个关键靶点均有较高的亲和力；脑血疏口服液治疗缺血性卒中的机制可能主要涉及激酶活性、炎症反应、氧化应激应答、免疫系统过程等多种分子功能和生物过程，以及EGFR酪氨酸激酶抑制剂抗性、PI3K?Akt信号通路等165个通路。结论 脑血疏口服液通过多成分、多靶点、多通路和功能的复杂网络调控炎症反应、血管损伤、神经元损伤或凋亡及脑损伤等防治缺血性卒中，为其后续深入药理学研究奠定了基础。
      【关键词】 脑血疏口服液；缺血性卒中；网络药理学；分子对接技术；分子机制
      【中图分类号】 R743.3 【文献标识码】 A 【文章编号】 1003—6350（2023）21—3049—07

Mechanism of Naoxueshu oral liquid in treating ischemic stroke based on network pharmacology and moleculardocking techniques.
HUI Hong-yan 1, ZHOU Fang 1, ZHOU Xiang 2. Department of Clinical Pharmacy 1, NeurosurgeryWard Ⅱ 2, the First Affiliated Hospital of Xinxiang Medical College, Weihui 453100, Henan, CHINA
【Abstract】 Objective To explore the pharmacodynamic material basis and potential mechanism of Naox?ueshu oral liquid in the treatment of ischemic stroke by network pharmacology and molecular docking technology.Methods Based on the common target of Naoxueshu oral liquid and ischemic stroke, the network of "single drug?ac?tive ingredient?target" was constructed. The protein interaction (PPI) network was constructed by String database.Metascape database was used for GO function and KEGG pathway annotation and enrichment analysis. Molecular dock?ing analysis was used to predict the binding interactions between key active ingredients and targets. Results In the "sin?gle drug?active ingredient?target" network, 29 possible active ingredients and 67 targets of Naoxueshu Oral Liquid in thetreatment of ischemic stroke were obtained, among which the key active ingredients included kaempferol, β-daucosterol,daucosterol. The key targets such as AKT1, PTGS2, EGFR, and SRC were obtained by PPI network analysis, amongwhich kaempferol had high affinity with the above four key targets. The mechanism of Naoxueshu oral liquid in the treat?ment of ischemic stroke may mainly involve a variety of molecular functions and biological processes such as kinase ac?tivity, inflammatory response, oxidative stress response, immune system processes, as well as 165 pathways such as EG?FR tyrosine kinase inhibitor resistance and PI3K?Akt signaling pathway. Conclusion Naoxueshu oral liquid regulatesinflammation, vascular injury, neuronal injury or apoptosis and brain injury through a complex network of multi?compo?nents, multi?targets, multi?pathways and functions to prevent and treat ischemic stroke, laying a foundation for furtherpharmacological research.
      【Key words】 Naoxueshu oral liquid; Ischemic stroke; Network pharmacology; Molecular docking technology;Molecular mechanism