基于网络药理学及分子对接探讨湿润烧伤膏促进糖尿病溃疡愈合的作用机制  

Exploring the mechanism of moist exposed burn ointment for the treatment of diabetic ulcer based on network pharmacology and molecular docking

作　　者：杨雅量 葛星月 李文武 竺仕林 姚明哲 唐乾利[1] YANG Ya-liang;GE Xing-yue;LI Wen-wu;ZHU Shi-lin;YAO Ming-zhe;TANG Qian-li(School of Graduate,Youjiang Medical University for Nationalities,Baise 533000,China)

机构地区：[1]右江民族医学院研究生院,广西百色533000

出　　处：《海南医学院学报》2023年第22期1724-1733,共10页Journal of Hainan Medical University

基　　金：国家自然科学基金项目(81774327);广西研究生教育创新计划项目(YCSW2023496);广西医学高层次骨干人才“139”计划(桂卫科教发[2018]22号);右江民族医学院研究生创新计划项目(YXCXJH2022004)。

摘　　要：目的:利用网络药理学和分子对接技术对湿润烧伤膏治疗糖尿病溃疡的主要活性成分和潜在作用机制进行探讨。方法:基于TCMSP数据库筛选湿润烧伤膏主要活性成分和作用靶点,从GeneCards、OMIM、PharmGkb、TTD、DrugBank数据库中查找糖尿病溃疡相关靶点,使用STRING 11.5数据库构建蛋白互作(PPI)网络筛选核心靶点,在Cytoscape 3.8.2软件中制作“药物-靶点-疾病”网络图筛选核心活性成分,使用R语言软件进行基因GO功能和KEGG通路富集分析,最后应用分子对接对筛选结果进行初步验证。结果:筛选出湿润烧伤膏37个活性成分映射100个作用靶点,糖尿病溃疡疾病靶点5527个,交集靶点77个,PPI网络拓扑分析提示TP53、TNF、HSP90AA1等为关键靶点;“药物-靶点-疾病”网络图显示刺槐素、汉黄芩素、槲皮素、吴茱萸次碱等为核心活性成分;GO功能分析主要涉及血管生成、离子转运、管径调节、细胞因子受体结合等过程,KEGG富集分析主要包括PI3K-Akt、AGE-RAGE等信号通路;分子对接显示核心活性成分和关键靶点均具有较好的对接活性。结论:湿润烧伤膏治疗糖尿病溃疡是多成分、多靶点、协同调节的结果,为湿润烧伤膏的临床应用和糖尿病溃疡治疗的研究提供一定的理论依据。Objective:To discuss the main active components and potential mechanisms of moist burn ointment in the treat-ment of diabetic ulcer were discussed by network pharmacology and molecular docking technology.Methods:Based on the TC-MSP database,the main active components and targets of MEBO were screened.The targets related to diabetic ulcers were searched from GeneCards,OMIM,PharmGkb,TTD,and DrugBank databases.The STRING 11.5 database was used to con-struct a protein-protein interaction(PPI)network to screen the core targets.The'drug-target-disease'network diagram was made in Cytoscape 3.8.2 software to screen the core active components.GO enrichment analysis and KEGG pathway enrichment analysis were performed using R language software.Finally,molecular docking was used to preliminarily verify the screening re-sults.Results:A total of 37 active components of MEBO were screened to map 100 targets,5527 targets for diabetic ulcer dis-ease,and 77 intersection targets.PPI network topology analysis suggested that TP53,TNF,HSP90AA1 and other targets were key targets;the network diagram of'drug-target-disease'showed that acacetin,wogonin,quercetin,and rutaecarpine were the core active ingredients.GO function analysis mainly involved angiogenesis,ion transport,diameter regulation,cytokine receptor binding,and other processes.KEGG enrichment analysis mainly included PI3K-Akt,AGE-RAGE,and other signaling pathways.Molecular docking showed that the core active ingredients and key targets had good docking activity.Conclusion:The treatment of diabetic ulcer with MEBO is the result of multi-component,multi-target,and synergistic regulation,which provides a theoretical basis for the clinical application of MEBO and the treatment of diabetic ulcer.

关 键 词：网络药理学 分子对接 湿润烧伤膏 糖尿病溃疡 

分 类 号：R285[医药卫生—中药学]