汪旭霆^1，2，杜玉兰²，毛新亮²，严建刚²，张早伟^1，2，谢 果³，刘文利³，詹若挺^1*

（1.广州中医药大学中药学院，广州510006；2.完美（广东）日用品有限公司，中山528400；3.电子科技大学中山学院，中山528400）

摘要：通过网络药理学及分子对接的方法探索槐花对于治疗高血压疾病的效应机制。通过使用TCMSP数据库对槐花中的成分及相关靶点进行搜寻，利用PubChem 数据库得到槐花各成分的SMILES 号，利用SwissTargetPrediction，对各成分的靶点进行预测，整合得到槐花成分的所有靶点。在GeneCards、DisGeNet、OMIM、TTD、Drugbank、PharmGKB数据库中输入“high blood pressure”“hypertension”，获得高血压靶点并进行整合，使用Venny 2.1.0软件，获得槐花成分及高血压疾病的交集靶点，利用String数据平台和Cytoscape软件进行PPI分析及网络构建，筛选出排名前三的关键靶点，利用Auto Dock Tools软件对槐花成分和关键靶点进行分子对接分析，预测槐花核心成分和关键靶点之间的结合活性。结果表明：获得槐花有效成分6个，相关靶点309个，疾病靶点2179个，与槐花成分交集靶点179个。槐花中的主要有效成分为槲皮素-3-甲醚（Quercetin-3'-methyl ether）、N-［6-（吖啶-9-基氨基）己基］苯甲酰胺（N-［6-（9-acridinylamino）hexyl］benzamide）、β-谷甾醇（Beta-Sitosterol）、异鼠李素（Isorhamnetin）、山柰酚（Kaempferol）、槲皮素（Quercetin），主要靶点为TNF、IL6、AKT1、IL1B、TP53，通过糖尿病患者血脂与动脉粥样硬化、并发症流体切应力与动脉粥样硬化化学致癌、AGE-RAGE通路、活化MAPK信号等通路发挥作用，分子对接结果表明，槐花中的关键成分分别与核心靶点之间的结合活性较好。槐花可能通过多成分、多靶点和多通路的方式起到治疗高血压的作用，为进一步探究槐花治疗高血压的理论研究提供参考。

关键词：槐花；高血压；网络药理学；分子对接

中图分类号：R285 文献标识码：A 文章编号：1674-506X（2025）02-0043-0010

Research on the Mechanism of Sophora japonica in the Treatment of Hypertensive Disorders Based on Network Pharmacology and Molecular Docking Methods

WANG Xuting^1,2, DU Yulan², MAO Xinliang², YAN Jiangang², ZHANG Zaowei^1,2, XIE Guo³, LIU Wenli³, ZHAN Ruoting^1*

(1.College of Traditional Chinese Medicine, Guangzhou University of Chinese Medicine, Guangzhou 510006, China;

2.Perfect (Guangdong) Commodity Co., Ltd., Zhongshan 528400, China;

3.University of Electronic Science and Technology of China, Zhongshan Institute, Zhongshan 528400, China)

Abstract: The mechanism of Sophora japonica in treating hypertension was explored through network pharmacology and molecular docking methods. By utilizing the TCMSP database to search for the components and related targets of Sophora japonica, the SMILES numbers of each component of Sophora japonica were obtained through the PubChem database, the SwissTargetPrediction was used to predict the targets of each component, integrating and obtaining all targets of Sophora japonica components. Inputting “high blood pressure” and “hypertension” into GeneCards, DisGeNet, OMIM, TTD, Drugbank, and PharmGKB databases to obtain and integrate hypertension targets. Using Venny 2.1.0 software to obtain the intersection targets of Sophora japonica components and hypertension disease, and the String data platform and Cytoscape software were employed for PPI analysis and network construction, the top three key targets were screened out. Auto Dock Tools software was used for molecular docking analysis of Sophora japonica components and key targets to predict the binding activity between the key components of Sophora japonica and key targets. The results showed that 6 effective components of Sophora japonica, 309 related targets, 2 179 disease targets, and 179 intersection targets with Sophora japonica components were obtained. The main effective components of Sophora japonica are quercetin-3'-methyl ether, N-[6-(9-acridinylamino) hexyl] benzamide, β-sitosterol, isorhamnetin, kaempferol, and quercetin, with main targets being TNF, IL6, AKT1, IL1B, and TP53, it functions through pathways such as lipid and atherosclerosis in diabetic patients, complication fluid shear stress and atherosclerosis chemical carcinogenesis, AGE- RAGE pathway, and activated MAPK signaling. The molecular docking results indicated that the key components in Sophora japonica have good binding activity with the key targets. Sophora japonica may play a role in treating hypertension through multiple components, targets, and pathways, providing a reference for further theoretical research on Sophora japonica in treating hypertension.

Keywords: Sophora japonica; hypertension; network pharmacology; molecular docking

doi: 10.3969/j.issn.1674-506X.2025.02-006