应用网络药理学和分子对接技术结合人工神经网络探讨化痰脉通片治疗H型高血压的作用机制  

Discussion on the mechanism of Huatan Maitong tablets in the treatment of H-type hypertension based on network pharmacology and molecular docking combined with artificial neural network

作　　者：王吉 张冠琦 罗均银 何佳 WANG Ji;ZHANG Guanqi;LUO Junyin;HE Jia(Zhujiang Hospital,Southern Medical University;Department of Traditional Chinese Medicine,Zhujiang Hospital,Southern Medical University,Guangzhou 510260,China)

机构地区：[1]南方医科大学珠江医院 [2]南方医科大学珠江医院中医科,广东广州510260

出　　处：《空军军医大学学报》2025年第4期441-448,共8页Journal of Air Force Medical University

基　　金：广东省中医药局科研项目(20231175);广东省企联合基金面上项目(2023A1515220006)。

摘　　要：目的应用网络药理学及分子对接结合人工神经网络探讨化痰脉通片治疗H型高血压病的作用机制,探讨中医“血脉同治”的科学内涵。方法在多个数据库中筛选化痰脉通片的中药有效成分,SwissTargetPrediction平台预测其对应靶点,GeneCards数据库筛选H型高血压病靶点,通过Venny 2.1.0取交集。采用Cytoscape软件构建“疾病有效成分靶点”网络,筛选核心成分;STRING数据库和Cytoscape软件构建蛋白质相互作用网络图,筛选核心靶点。DAVID数据库进行GO功能和KEGG通路富集分析。最后,将核心靶点的受体和核心活性成分配体进行分子对接。通过文献检索及回顾病例整理H型高血压的中医证候要素及用药规律,用Python软件构建人工神经网络方证预测模型,探讨H型高血压痰瘀证型与化痰脉通片方药的对应关系。结果①筛选出化痰脉通片96个有效成分、1029个预测靶点,与疾病相关的成分有柚皮素、β谷甾醇、黄芩素等;与H型高血压病的交集靶点114个,包括AKT1、IL6、TNF、IL1B、TLR4等。②GO功能分析主要指向(细胞)对脂多糖的反应、对缺氧的反应、炎症反应等功能,KEGG富集分析结果主要包括糖尿病并发症中的高级糖基化终末产物受体(AGE-RAGE)信号通路、脂质和动脉粥样硬化通路、流体剪切应力与动脉粥样硬化信号通路等。③分子对接试验显示主要活性成分与关键靶点具有很好的亲和力。④提取到H型高血压频次最高的证素为“痰”和“血瘀”,收集到化痰脉通片中药频数依次为:天麻91次、半夏89次、白术70次、地龙24次、石菖蒲17次、橘红13次、水蛭13次、远志9次、郁金8次、胆南星3次、僵蚕2次。⑤基于多层感知器构建方证对应预测模型,模型化痰脉通片痰,准确度为0.81,化痰脉通片血瘀,准确度为0.75。结论化痰脉通片主要针对H型高血压病痰瘀互结证型,并通过柚皮素、β谷甾醇、黄芩素等Objective To explore the mechanism of action of Huatan Maitong tablets in the treatment of H-type hypertension by using network pharmacology and molecular docking combined with artificial neural network,and to probe into scientific meaning of“blood and vein treatment”.Methods The effective components of Huatan Maitong tablets were screened in multiple databases.The SwissTargetPrediction database was utilized to predict their corresponding targets.GeneCards database was used to screen the targets of H-type hypertension,and the intersection was selected through Venny 2.1.0.The“disease effective components targets”network was constructed using Cytoscape software to screen the core components.STRING database and Cytoscape software were used to construct the protein-protein interaction network to screen core targets.GO functional enrichment analysis and KEGG pathway enrichment analysis were performed using the DAVID database.Finally,molecular docking was performed on the receptor of the core targets and the ligand of the core active ingredients.Through literature search and case review,the TCM syndrome elements and medication rules of H-type hypertension were sorted out,and then an artificial neural network prescription syndrome prediction model was constructed by Python to explore the corresponding relationship between the syndrome type of H-type hypertension and Huatan Maitong tablets.Results①A total of 96 effective components and 1029 predicted targets of Huatan Maitong tablets were screened.Ingredients associated with the disease were naringenin,β-sitosterol,baicalein and so on.There were 114 intersection targets of Huatan Maitong tables and H-type hypertension,and the top five core targets were AKT1,IL6,TNF,IL1B,and TLR4.②GO functional analysis mainly pointed to functions related to response to lipopolysaccharide,hypoxia,and inflammation.The results of KEGG enrichment analysis mainly included advanced glycation end products-receptor of advanced glycation end products(AGE-RAGE)signaling pathway,lipid

关 键 词：化痰脉通片 H型高血压 人工神经网络 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]