基于网络药理学和分子对接技术研究郑氏当归散加减方用于急性软组织损伤的作用机制  

Mechanism of Zheng's Dangguisan for Acute Soft Tissue Injury Based on Network Pharmacology and Molecular Docking Technology

作　　者：康亚兰 王明建[1] 周凌[1] 郭俊江 周怡 夏静 KANG Yalan;WANG Mingjian;ZHOU Ling;GUO Junjiang;ZHOU Yi;XIA Jing(Affiliated Sport Hospital of CDSU,Chengdu 610041,China)

机构地区：[1]成都体育学院附属体育医院,四川成都610041

出　　处：《药物生物技术》2025年第1期26-32,共7页Pharmaceutical Biotechnology

基　　金：成都体育学院附属体育医院/运动医学国家体育总局/四川省重点实验室2020年临床创新课题(No.LCCX20C15)。

摘　　要：郑氏当归散是郑怀贤教授的经典骨伤方剂,广泛用于急性软组织损伤,其行气活血止痛效果极佳但药理机制不明,此研究基于网络药理学和分子对接技术探讨其用于急性软组织损伤的作用机制,为医院制剂研发奠定基础。通过TCMSP平台获取郑氏当归散加减方的活性成分及作用靶点;通过Genecards、drugbank、OMIM数据库获取治疗急性软组织损伤的作用靶点;利用R软件获取药物和疾病共有靶点;利用Cytoscape软件构建中药配方-成分-靶点-通路网络;利用STRING平台对共有靶点构建PPI网络;使用bioconductor和KOBAS数据库对靶点进行GO和KEGG富集分析;使用AutoDockTools软件将网络图中最主要的前4种活性成分和靶点及PPI网络中连接数排名前4的蛋白做分子对接。共得到郑氏当归散加减方活性有效成分145种,用于急性软组织损伤可能的靶点124个,核心成分是quercetin、beta-sitosterol、stigmasterol、beta-elemene等,核心靶点是PTGS2、PTGS1、SCN5A、ADRB2、AKT1、JUN、IL6、MAPK1等,主要通路有HIF-1 signaling pathway、IL-17 signaling pathway、TNF signaling pathway、cell differentiation,排名较前的4种成分和8个靶点分子对接结果均能自发结合。郑氏当归散加减方通过多靶点、多通道来治疗急性软组织损伤,通过抑制炎症反应、调节细胞凋亡来产生抗炎止痛的作用。Zheng's Dangguisan is a classic bone injury prescription of professor Zheng Huaixian,widely used for acute soft tissue injury.It has excellent analgesic effect in Xingqi and blood circulation,but its pharmacological mechanism is unknown.Based on network pharmacology and molecular interconnection technology,this study explored its mechanism of action for acute soft tissue injury,laid a foundation for the research and development of hospital preparations.The active ingredients and target of Zheng's Dangguisan were obtained by TCMSP platform.Genecards,drugbank and OMIM databases were used to obtain therapeutic targets for acute soft tissue injury.Use R software to capture common targets for Zheng's Dangguisan and acute soft tissue injury,the“TCM formulation-ingredient-component-target-pathway network”was constructed using Cytoscape software.Using STRING platform to construct PPI network for common targets,bioconductor and KOBAS databases were used for GO and KEGG enrichment analysis.AutoDockTools software was used to make molecular docking of the top 4 active ingredients and targets in the network diagram and the top 4 proteins with the number of connections in the PPI network.A total of 145 active ingredients were obtained,124 possible targets for acute soft tissue injury,the core ingredients were Quercetin,Beta-sitosterol,Stigmasterol,Beta-elemene,etc.The core targets were PTGS2,PTGS1,SCN5A,ADRB2,AKT1,JUN,IL6,MAPK1,etc.The main pathways include HIF-1 signaling pathway,IL-17 signaling pathway,TNF signaling pathway,and cell differentiation.The top 4 components and 8 target molecular docking results can spontaneously bind.The addition and subtraction of Zheng's Dangguisan can treat acute soft tissue injury through multi-target and multi-channel,it can produce anti-inflammatory and analgesic effects by inhibiting inflammatory response and regulating apoptosis,so it deserves to be recommended for widespread use.It is proved by modern science and technology that Chinese medicine can treat Qizhi and blood stasis caus

关 键 词：郑氏当归散加减方 急性软组织损伤 网络药理学 分子对接 有效成分 靶点 通路 

分 类 号：R285[医药卫生—中药学]