基于网络药理学与分子对接技术探讨加味除湿定痛方防治痛风性关节炎的作用机制  

Network Pharmacology and Molecular Docking Approach to Explore the Potential Mechanism of Jiawei Chushi Dingtong Recipe in Preventing and Treating Gouty Arthritis

作　　者：晏和国 马璇 陈冰冰 钱和 解静 YAN Heguo;MA Xuan;CHEN Bingbing;QIAN He;XIE Jing(Yunnan University of Chinese Medicine,Kunming 650500,China;Yunnan Key Laboratory of Integrated Traditional Chinese and Western Medicine for Chronic Disease in Prevention and Treatment,Kunming 650500,China)

机构地区：[1]云南中医药大学,云南昆明650500 [2]云南省中西医结合慢病防治重点实验室,云南昆明650500

出　　处：《云南中医药大学学报》2025年第2期95-102,共8页Journal of Yunnan University of Chinese Medicine

基　　金：基金资助项目(YPKLS2024-006);云南省中医药高层次人才中医药学科后备人才培养项目(云财社[2024]103号);云南省傣医药与彝医药重点实验室开放课题基金(2024C024010)。

摘　　要：目的通过网络药理学及分子对接技术探究加味除湿定痛方防治痛风性关节炎(GA)的作用机制。方法利用TCMSP、DisGeNET、GeneCards和OMIM数据库筛选加味除湿定痛方的活性成分、靶点及GA相关靶点,随后利用Cytoscape_v3.7.1软件构建“药物-成分-靶点-疾病”网络图及蛋白质-蛋白质相互作用网络,然后使用DAVID进行生物信息学富集分析,最后使用Autodock进行分子对接验证。结果加味除湿定痛方防治GA的核心蛋白为前列腺素内过氧化物合酶2(PTGS2)、转化生长因子-β1(TGFβ1)、白细胞介素-10(IL-10)、趋化因子配体2(CCL2)、沉默信息调节因子1(SIRT1)、半胱氨酸天冬氨酸蛋白酶1(Caspase-1)等;有效活性成分主要有槲皮素、3-烯醇酸、野黄芩素等;涉及的主要信号通路包括癌症、PI3K-AKT信号通路、MAPK信号通路、TNF信号通路、破骨细胞分化、Th17细胞分化、HIF-1信号通路、T细胞受体信号通路等,与炎症反应、巨噬细胞极化、胞葬等病理反应密切相关。分子对接结果显示核心靶点与主要活性成分能够较好结合。结论加味除湿定痛方可通过多成分、多靶点、多途径发挥防治GA作用,为加味除湿定痛方的临床应用提供依据。Objective To explore the potential mechanism of Jiawei Chushi Dingtong Recipe(JWCS)in treating gouty arthritis(GA)through network pharmacology and molecular docking technology.Methods The JWCS-related active components and targets,and GA-related targets were screened by TCMSP,DisGeNET,GeneCards and OMIM databases.Then,the"drug-component-target-disease"network and protein-protein interaction network were constructed by Cytoscape_v3.7.1 software,and DAVID was used for bioinformatics enrichment analysis.Finally,molecular docking was used to verify the binding of core targets and components.Results The core proteins of JWCS in treating GA were PTGS2,TGFβ1,IL-10,CCL2,SIRT1,Caspase-1,and so on.The effective active ingredients mainly include quercetin,3-Epioleanolic acid,scutellarein,and so on.The main signal pathways involved included cancer,PI3K-AKT signal pathway,MAPK signal pathway,TNF signal pathway,osteoclast differentiation,Th17 cell differentiation,HIF-1 signal pathway and T cell receptor signal pathway,which were closely related to inflammatory,macrophage polarization,and efferocytosis.The results of molecular docking showed that the core target could be well combined with the main active components.Conclusion JWCS can play a role in treating GA through multi-components,multi-targets and multi-pathways,which provides basis for the clinical application of JWCS.

关 键 词：加味除湿定痛方 痛风性关节炎 网络药理学 分子对接 作用机制 

分 类 号：R259[医药卫生—中西医结合] R285[医药卫生—中医内科学]