基于网络药理学和分子对接探讨白鹤方治疗血栓性浅静脉炎的作用机制  

Study on Mechanism of Baihe Formula in Treating Superficial Thrombophlebitis Based on Network Pharmacology and Molecular Docking

作　　者：俞宁 陈健[2] 曹烨民[3] 曹永兵 YU Ning;CHEN Jian;CAO Ye-min;CAO Yong-bing(Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Institute of Vascular Disease,Shanghai TCM-Integrated Hospital,Shanghai University of Traditional Chinese Medicine,Shanghai 200082,China;Department of Vascular Diseases,Shanghai TCM-Integrated Hospital,Shanghai University of Traditional Chinese Medicine,Shanghai 200082,China)

机构地区：[1]上海中医药大学,上海201203 [2]上海中医药大学附属中西医结合医院脉管病研究所,上海200082 [3]上海中医药大学附属中西医结合医院脉管病科,上海200082

出　　处：《医学信息》2022年第23期11-17,共7页Journal of Medical Information

基　　金：国家科技重大专项(编号:2019ZX09201004-002-091)。

摘　　要：目的探讨白鹤方治疗血栓性浅静脉炎的机制。方法从TCMSP、ETCM等数据库获取白鹤方的药物成分,SWISSADME筛选胃肠道吸收和药物代谢动力学获得有效成分;使用GeneCard、DisGeNET等数据库进行筛选疾病靶点。在Cytoscape 3.8.2中构建“复方-草药-成分-靶点-疾病”网络图,并对有效靶点进行GO和KEGG通路富集分析。通过分子对接对核心靶标进行初步验证。结果共筛选出306个活性成分,其中槲皮素、木犀草素、山奈酚、咖啡酸、反式白藜芦醇是关联度最高的活性成分;MMP2、MMP9和ALOX5是关联度最多的靶点;GO和KEGG分析显示,TNF信号通路是最重要的途径,共涉及6个调控基因(PIK3CA、MMP3、AKT1、PIK3R1、TNF、MMP9);分子对接结果显示,山奈酚、槲皮素、芹黄素、硬脂酸与关键靶蛋白MPO、MMP3、F2、MMP9等具有较好的结合力。结论白鹤方可能通过抗炎免疫、抑制新生血管来发挥治疗血栓性前静脉炎的作用。Objective To explore the mechanism of Baihe formula in treating superficial thrombophlebitis.Methods The drug components of Baihe formula were obtained from TCMSP,ETCM and other databases.SWISSADME was used to screen gastrointestinal absorption and pharmacokinetics to obtain effective components.Screening for disease targets using databases such as GeneCard and DisGeNET.A"compound-herb-component-target-disease"network diagram was constructed in Cytoscape 3.8.2,and GO and KEGG pathway enrichment analysis was performed on the effective targets.The core target was preliminarily verified by molecular docking.Results A total of 306 active components were screened out,among which quercetin,luteolin,kaempferol,caffeic acid and trans-resveratrol were the active components with the highest correlation.MMP2,MMP9 and ALOX5 were the most correlated targets.GO and KEGG analysis showed that TNF signaling pathway was the most important pathway,involving 6 regulatory genes(PIK3CA,MMP3,AKT1,PIK3R1,TNF,MMP9);molecular docking results showed that kaempferol,quercetin,apigenin and stearic acid had good binding force with key target proteins MPO,MMP3,F2 and MMP9.Conclusion Baihe formula may play a role treatment of superficial thrombophlebitis through anti-inflammatory immunity and inhibiting angiogenesis.

关 键 词：血栓性浅静脉炎 白鹤方 网络药理学 分子对接 中药复方 

分 类 号：R285[医药卫生—中药学]