基于网络药理学与分子对接技术探索生脉饮治疗化疗致外周神经毒性的作用机制  

To explore the mechanism of Shengmaiyin in treating chemotherapy-induced peripheral neuropathy based on network pharmacology and molecular docking technology

作　　者：朱富荣 胡国冰[1] 孙万晶[1] 刘铁民 ZHU Fu-rong;HU Guo-bing;SUN Wan-jing(Department of Pharmacy,Dezhou People's Hospital,Dezhou 253000,China.)

机构地区：[1]德州市人民医院药剂科,山东德州253000

出　　处：《中国处方药》2024年第7期5-11,共7页Journal of China Prescription Drug

基　　金：山东省中医药科技项目(M-2022116)。

摘　　要：目的通过网络药理学和分子对接技术探索生脉饮治疗化疗致外周神经毒性的作用机制。方法采用中药系统药理学数据库和分析平台(TCMSP)检索生脉饮中人参、五味子的化学成分,通过BATMAN-TCM数据库检索麦冬的化学成分,PharmMapper平台预测靶点;通过人类基因(GeneCards)数据库检索化疗后外周神经毒性的相关靶点基因;采用Venny图得到生脉饮和疾病的交集靶点,通过String在线平台构建蛋白互作网络;使用Cytoscape软件构建“药物成分-靶点”网络;采用R语言软件(version3.6.1)进行GO功能富集分析与KEGG通路富集分析;筛选核心靶点与其对应的活性成分进行分子对接验证。结果生脉饮治疗化疗后外周神经毒性的成分有49个,预测靶点有109个,化疗后外周神经毒性的靶点基因有2132个。GO分析过程涉及生物过程604条、细胞组分34条和分子功能51条。KEGG分析共富集96条通路,主要涉及脂质和动脉粥样硬化通路、MAPK信号通路、IL-17信号通路、FoxO信号通路、糖尿病并发症中AGE-RAGE信号通路、TNF信号通路等。分子对接显示,靶点蛋白与其对应的活性成分有较好的结合活性。结论生脉饮可能作用于ALB、EGFR、HSP90AA1、CASP3、SRC、ESR1、MAPK1、MAPK14等靶点通过脂质和动脉粥样硬化通路、MAPK信号通路、IL-17信号通路、FoxO信号通路、糖尿病并发症中AGE-RAGE信号通路、TNF信号通路等治疗化疗致外周神经毒性。Objective To explore the mechanism of Shengmaiyin in treating chemotherapy-induced peripheral neuropathy based on network pharmacology and molecular docking technology.Methods Use the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform(TCMSP)to search for the chemical components of Ginseng and Schisandra in Shengmaiyin,use the BATMAN-TCM database to search for the chemical components of Ophiopogon japonicus,and use the PharmMapper platform to predict targets;Retrieve target genes related to chemotherapy-induced peripheral neuropathy through the GeneCards database;Use Venny diagrams to obtain the intersection targets of Shengmaiyin and diseases,and constructing protein interaction networks through the String online platform;Use Cytoscape software to constructing a"drug ingredient target"network;Use Rlanguage software(version 3.6.1)to perform GO functional enrichment analysis and KEGG pathway enrichment analysis;Screen core targets and their corresponding active ingredients for molecular docking validation.Results There are 49 components of Shengmaiyin in the treatment of chemotherapy-induced peripheral neuropathy,with 109 predicted targets.There are 2132 target genes for peripheral neurotoxicity after chemotherapy.The GO analysis process involves 604 biological processes,34 cellular components,and 51 molecular functions.KEGG analysis enriched a total of 96 pathways,mainly involving lipid and atherosclerotic pathways,MAPK signaling pathways,IL-17 signaling pathways,FoxO signaling pathways,AGE-RAGE signaling pathways in diabetes complications,TNF signaling pathways,etc.Molecular docking show that the target proteins have good binding activity with its corresponding chemical components.Conclusion Shengmaiyin may act on ALB,EGFR,HSP90AA1,CASP3,SRC,ESR1,MAPK1,MAPK14,etc targets to treat chemotherapy-induced peripheral neuropathy through lipid and atherosclerosis pathways,MAPK signaling pathway,IL-17 signaling pathway,FoxO signaling pathway,AGE-RAGE signaling pathway in diabetes complications

关 键 词：生脉饮 化疗致外周神经毒性 网络药理学 分子对接 MAPK信号通路 

分 类 号：R285[医药卫生—中药学]