基于网络药理学和分子对接探讨芪参益气滴丸治疗动脉粥样硬化的分子-靶点机制

Exploring Molecular-Target Mechanism of Atherosclerosis Treatment with Qishen Yiqi Dropping Pills(芪参益气滴丸)Based on Network Pharmacology and Molecular Docking

目的 利用网络药理学分析方法探讨芪参益气滴丸治疗动脉粥样硬化的分子-靶点机制。方法 参考高效液相色谱法研究获取芪参益气滴丸成分,利用TCMSP并结合文献筛选有效成分,在TCMSP、SwissTarget Prediction数据库、SEA数据库中获取有效成分靶点,GEO数据库获取动脉粥样硬化靶点,Cytoscape绘制有效成分-交集靶点网络,STRING平台构建蛋白质互作网络图,Metascape平台进行GO/KEGG富集分析,分子对接软件Autodock将核心靶点对应的有效成分进行分子对接验证。结果 筛选12种芪参益气滴丸有效成分及其对应靶点478个,动脉粥样硬化靶点370个,得到7个核心靶点,KEGG通路7条,分子对接验证核心靶点和对应成分之间均具有良好的结合活性。结论 芪参益气滴丸可通过调控趋化因子、血小板激活、细胞黏附分子等信号通路,并调节免疫反应、抑制炎症及单核细胞细胞向内皮下迁移治疗动脉粥样硬化。

Objective To investigate the molecular-targeting mechanism of Qishen Yiqi Dropping Pills(芪参益气滴丸)for the treatment of atherosclerosis using a network pharmacological analysis.Methods A reference high performance liquid chroma-tography(HPLC)study was conducted to obtain the components of Qishen Yiqi Dropping Pills,the active ingredients were screened using TCMSP and combined with literature,the active ingredient targets were obtained from TCMSP,SwissTarget Predic-tion database and SEA database.The atherosclerosis targets were obtained from GEO database.Cytoscape mapped the active in-gredient-intersection target.The active ingredient-interaction network was constructed by Cytoscape.The protein interaction network was constructed by STRING platform.GO/KEGG enrichment analysis was performed by Metascape platform,and molec-ular docking software Autodock was used to validate the active ingredients corresponding to the core targets by molecular docking.Results It screened 12 active ingredients of Qishen Yiqi Dropping Pills and their corresponding targets 478,370 atherosclerotic targets,7 core targets and 7 KEGG pathways were obtained,and molecular docking verified that the core targets and corresponding ingredients all had good binding activities.Conclusion Qishen Yiqi Dropping Pills can treat atherosclerosis by regulating signaling pathways such as chemokines,platelet activation and cell adhesion molecules,modulating immune response,and inhibiting inflam-mation and subendothelial migration of monocytes cells.