基于网络药理学及分子对接技术分析固肾安胎丸治疗先兆流产的作用机制  

The Mechanism of Gushen Antai Pill in Managing Threatened Abortion Based on Network Pharmacology and Molecular Docking

作　　者：任崇阳 翁若欣 吴文波 郑月慧 凌舒艺 REN Chong-yang;WENG Ruo-xin;WU Wen-bo;ZHENG Yue-hui;LING Shu-yi(The Fourth Clinical Medical College,Guangzhou University of Chinese Medicine,Shenzhen 518033,China)

机构地区：[1]广州中医药大学第四临床医学院,广东深圳518033

出　　处：《南昌大学学报(医学版)》2025年第1期12-20,共9页Journal of Nanchang University:Medical Sciences

基　　金：深圳市科技创新委员会面上项目(JCYJ20190812161405275)。

摘　　要：目的利用网络药理学和分子对接技术分析固肾安胎丸治疗先兆流产的潜在靶点通路及其作用机制。方法疾病靶点数据从Genecards数据库中获取,中药成分及靶点数据来源于TCMSP和Herb数据库,在Venn网站获取药物-疾病交集靶点;采用Cytoscape3.7.1软件绘制“中药-活性成分-交集靶点”网络图,采用R4.2.1软件进行基因本体(GO)生物功能富集分析和京都基因与基因组百科全书(KEGG)信号通路富集分析;利用STRING数据库构建蛋白互作网络,导入Cytoscape3.7.1软件,基于CytoHubba插件获取核心靶点;利用AutoDock Vina软件进行分子对接。结果获得固肾安胎丸治疗先兆流产靶点94个。主要通路有晚期糖基化终末产物(AGE)-糖基化终末产物受体(RAGE)、动脉粥样硬化、癌症、白介素-17(IL-17)、肿瘤坏死因子(TNF)信号通路。分子对接结果示,度值排名前3位的成分槲皮素、刺槐素、山奈酚与白介素-1β(IL-1β)、白介素-6(IL-6)、基质金属蛋白酶9(MMP9)、TNF、半胱氨酸蛋白酶3(CASP3)、前列腺素-内过氧化物合酶2(PTGS2)对接结合能在-10.4~-6.6 kcal·mol^(-1),均具有良好的结合力。结论固肾安胎丸中的槲皮素、山奈酚、刺槐素可能通过调控MMP9、CASP3、TNF、PTGS2、IL-1β、IL-6等靶点来干预AGE-RAGE、动脉粥样硬化、癌症、IL-17、TNF等信号通路,实现降糖调脂、抗炎抗氧化的功能,达到保胎安胎的效果。Objective To analyze the potential target pathways and mechanisms of Gushen Antai pills in the management of threatened abortion using network pharmacology and molecular docking techniques.Methods Disease target data was obtained from the Genecards database,while traditional Chinese medicine ingredients and target data were sourced from the TCMSP and Herb databases;drug-disease intersecting targets were identified using the Venn website;Cytoscape 3.7.1 software was employed to generate a“traditional Chinese medicine-active ingredient-intersecting target”network diagram;R 4.2.1 software was utilized for gene ontology(GO)biological function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathway enrichment analysis;the STRING database was used to construct a protein-protein interaction network,which was then imported into Cytoscape 3.7.1 software to identify core targets based on the CytoHubba plugin;molecular docking was performed using AutoDock Vina software.Results A total of 94 targets for the treatment of threatened abortion with Gushen Antai pills were identified.The main signaling pathways involved were advanced glycation end-products(AGE)-receptor for advanced glycation end-products(RAGE),atherosclerosis,cancer,interleukin-17(IL-17),and tumor necrosis factor(TNF)signaling pathways.Molecular docking results showed that the top 3 components with the highest degree values,quercetin,acacetin,and kaempferol,had good binding affinities with interleukin-1β(IL-1β),interleukin-6(IL-6),matrix metalloproteinase 9(MMP9),TNF,caspase 3(CASP3),and prostaglandin-endoperoxide synthase 2(PTGS2),with docking binding energies ranging from-10.4 to-6.6 kcal·mol^(-1).Conclusion Quercetin,kaempferol,and acacetin in Gushen Antai pills may intervene in the signaling pathways of AGE-RAGE,atherosclerosis,cancer,IL-17,and TNF by regulating targets like MMP9,CASP3,TNF,PTGS2,IL-1βand IL-6,and achieve glucose-lowering,lipid-regulating,anti-inflammatory and antioxidant effects,contributing to the pres

关 键 词：网络药理学 分子对接 先兆流产 固肾安胎丸 

分 类 号：R714.21[医药卫生—妇产科学]