基于网络药理学和分子对接技术探究神术合剂治疗胃炎的作用机制  

Investigating the Mechanism of Shenzhu Mixture in the Treatment of Gastritis Based onNetwork Pharmacology andMolecularDocking Technology

作　　者：肖成[1] 陈飞 魏谭军[1] 李先海 王春龙 魏旭 肖特[2] XIAO Cheng;CHEN Fei;WEI Tanjun;LI Xianhai;WANG Chunlong;Wei Xu;XIAO Te(Pharmacy Department Dazhou Integrated TCM&Western Medicine Hospital,Dazhou Sichuan 635000;Re-search Institute for Traditional Chinese Medicine Resources and Agricultural Development Sichuan Academy of Chinese Medicine Sciences,Chengdu Sichuan 610041,China)

机构地区：[1]达州市中西医结合医院药学科,四川达州635000 [2]四川省中医药科学院中药资源与种植研究所,四川成都610041

出　　处：《四川文理学院学报》2025年第2期137-141,共5页Sichuan University of Arts and Science Journal

基　　金：全国中药特色技术传承人才2023年培训项目(T20234832005);四川省科技厅项目(2020YFS0533);达州市科技局项目(20ZDYF0007)。

摘　　要：基于网络药理学和分子对接技术研究神术合剂治疗胃炎的作用机制.方法:使用String数据库构建共有靶点的蛋白质-蛋白质相互作用(PPI)网络,利用Cytoscape构建并可视化中药-活性成分-核心靶点-疾病网络.GO和KEGG功能富集信息在INPUT平台获得,并使用AutoDock Vina和PyMOL进行分子对接和结果可视化.从神术合剂中获得778种活性成分,其中508种活性成分作用于与胃炎相关的50个靶点,同时筛选出6个核心靶点(PTGS2、ALB、IL-6、IL-10、CXCL8、TNF),预测了3种成分(槲皮素、维生素C、锌)作为神术合剂的关键成分,可能作用于6个核心靶点治疗胃炎,主要涉及IL-17信号通路、脂质与动脉粥样硬化、军团病、TNF信号通路.结果表明神术合剂可能通过3个关键化合物作用于6个核心靶点,影响重要的生物学过程和调节关键通路,从而发挥其对胃炎的治疗作用.Objective:To explore the mechanism of Shenzhu Mixture in treating gastritis based on network pharmacology and molecular docking technology.Methods:The protein-protein interaction PPI network of common targets was constructed by using STRING database.The herbs-active ingredient-core target-disease network were constructed and visualized by using Cytoscape.Gene Ontology GO and Kyoto Encyclopedia of Genes and Genomes KEGG functional enrich-ment information were performed by INPUT platform.And using AutoDock Vina and PyMOL.Results:A total of 778 active ingredients were identified in Shenzhu mixture,among which 508 were acted on 50 targets associated with gastritis.Six core targets PTGS2,ALB,IL-6,IL-10,CXCL8,and TNF and three key compounds quercetin,vitamin C,and zinc were screened potential therapeutic components,which may interact with the 6 hub targets against gastritis,including the IL-17 signaling pathway,Lipid metabolism and atherosclerosis,Legionellosis,and the TNF signaling pathway.Conclusion:These results demonstrated that Shenzhu Mixture may exert its therapeutic effect on gastritis by targeting six core hubs through three key compounds,regulating essential biological processes and signaling pathways.

关 键 词：胃炎 神术合剂 网络药理学 分子对接 

分 类 号：R256.3[医药卫生—中医内科学]