基于网络药理学及实验验证探究八味沉香散治疗冠心病的药效物质基础  

Exploration on the Pharmacodynamic Material Basis of Bawei Chenxiang Powder in Treating Coronary Heart Disease Based on Network Pharmacology and Experimental Verification

作　　者：李莹环 祁雅琼 李永芳[1] LI Yinghuan;QI Yaqiong;LI Yongfang(Qinghai University Medical College,Xining 810001,China)

机构地区：[1]青海大学医学院,青海西宁810001

出　　处：《中国中医药信息杂志》2025年第1期69-77,共9页Chinese Journal of Information on Traditional Chinese Medicine

基　　金：青海省科技计划项目(2022-ZJ-746)。

摘　　要：目的探究八味沉香散治疗冠心病的药效物质基础。方法通过TCMSP、PharmMapper、SwissTargetPrediction数据库检索八味沉香散16种入血成分的作用靶点,通过GeneCards、OMIM数据库查找冠心病疾病靶点,获取药物成分与疾病的交集靶点;使用Cytoscape3.9.1软件构建成分-靶点网络,筛选关键成分;运用STRING数据库获得蛋白相互作用网络,筛选核心靶点;通过DAVID数据库对交集靶点进行GO和KEGG通路富集分析;将关键成分与核心靶点进行分子对接;运用Amber20软件进行分子动力学模拟;采用UPLC-Q-Exactive混合四极杆轨道阱质谱联用技术,检测大鼠血浆中药物关键成分含量;构建H9c2细胞缺氧/复氧模型,检测关键成分对H9c2细胞存活率、乳酸脱氢酶(LDH)的影响。结果检索到八味沉香散16种入血成分的靶点514个,冠心病靶点1716个,得到交集靶点192个,关键成分为槲皮素、山柰酚、柚皮素、去氢二异丁香酚,核心靶点为ALB、IL6、TNF、GAPDH、AKT1、IL1B、TP53等;KEGG通路富集分析结果显示,八味沉香散治疗冠心病可能与PI3K-Akt信号通路、MAPK信号通路、HIF-1信号通路、IL-17信号通路等有关;分子对接结果显示,关键成分与核心靶点均有较低的结合能;分子动力学模拟结果显示,TNF与槲皮素结合紧密且稳定,结合能为-20.2633kcal/mol;4种关键成分的血浆浓度分别为槲皮素(15.65±1.76)ng/mL,山柰酚(10.58±0.96)ng/mL,柚皮素(3.07±0.69)ng/mL,去氢二异丁香酚(4.90±1.18)ng/mL;细胞实验结果表明,4种成分可明显提高缺氧/复氧条件下H9c2细胞存活率,显著降低细胞上清液LDH活性。结论八味沉香散中槲皮素、山柰酚、柚皮素、去氢二异丁香酚等成分可能为治疗冠心病的药效物质基础。Objective To investigate the pharmacodynamic material basis of Bawei Chenxiang Powder in the treatment of coronary heart disease.Methods The action targets of 16 blood-entry components of Bawei Chenxiang Powder were retrieved by TCMSP,PharmMapper and SwissTargetPrediction,and the disease targets were found by GeneCards and OMIM databases,which screened the intersection targets of the components and the disease;a component-target network was constructed using Cytoscape 3.9.1 software and key components were screened;the protein-protein interaction network was obtained by using STRING database and core targets were screened;GO and KEGG pathway enrichment analysis of intersecting targets was performed using DAVID database;molecular docking between key components and core targets was performed;molecular dynamics simulations were performed using Amber 20 software;UPLC-Q-Exactive hybrid quadrupole-Orbitrap mass spectrometry was used to quantify the key components in rat plasma;the hypoxia/reoxygenation model of H9c2 cells was constructed to investigate the effects of the key components on the survival rate and LDH of H9c2 cells.Results Totally 514 targets of the 16 blood-entry components of Bawei Chenxiang Powder,1716 targets of coronary heart disease,and 192 intersecting targets were retrieved,among which the key components were quercetin,kaempferol,naringenin,dehydrodiisoeugenol,and the core targets were ALB,IL6,TNF,GAPDH,AKT1,IL1B and TP53;the KEGG results showed that the mechanism of Bawei Chenxiang Powder for treating coronary heart disease may be related to PI3K-Akt signaling pathway,MAPK signaling pathway,HIF-1 signaling pathway,IL-17 signaling pathway,etc.;molecular docking showed that the key components had low binding energy with the core targets;molecular dynamics simulation results showed that the binding energy of TNF and quercetin was tight and stable,with a binding energy of-20.2633 kcal/mol;the concentrations of the key components in plasma were quercetin(15.65±1.76)ng/mL,kaempferol(10.58±0.96)ng/mL,n

关 键 词：八味沉香散 冠心病 网络药理学 分子对接 分子动力学模拟 缺氧/复氧 药效物质基础 

分 类 号：R285[医药卫生—中药学]