| 基于网络药理学和分子对接探讨马齿苋治疗脓毒症的作用机制 |
| Mechanisms of purslane in the treatment of sepsis based on network pharmacology and molecular docking |
| DOI： |
| 中文关键词: 马齿苋 网络药理学 分子对接 脓毒症 分子机制 |
| 英文关键词: Portulacae Herba,network pharmacology,Molecular docking,sepsis,molecular mechanism |
| 基金项目:国家自然科学基金资助项目(82360903)；贵州省科学技术研究专项课题(黔科合基础-ZK [2024] 一般396) |
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| 中文摘要: |
| 目的 探讨马齿苋治疗脓毒症的潜在作用靶点及作用机制。方法 通过 TCMSP 数据库挖掘马齿苋的潜在活性成分及其对应的作用靶点，在 Gene Cards、OMIM 及 DisGeNET 数据库中筛选马齿苋相关靶点。应用 R 语言软件筛选药物与疾病关键靶点，应用 STRING_v12.0 数据库、Cytoscape v3.10.3 软件构建“药物-活性成分-基因-疾病”互作网络图；基于 R语言软件用 clusterProfiler 包对马齿苋–脓毒症交集靶点进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析以探究马齿苋治疗脓毒症可能机制，并基于eFP浏览器数据库对关键靶点进行器官定位；最后，利用CytoHubba 扩展程序计算节点得分，获得核心靶点，通过 AutoDockTools_1.5.7 软件对关键成分和核心靶点进行分子对接。结果 马齿苋有 10个活性成分及191个潜在作用靶点，与脓毒症相关靶点 1942个，其中IL6、ALB、AKT1、IL1B、MMP9和CCL2等可能是马齿苋治疗脓毒症的核心靶标。KEGG 富集结果表明，相关靶点显著富集于TNF、IL-17、NF-κB 等炎症调控相关通路中。结论 马齿苋通过多成分、多靶点、多通路协同治疗脓毒症，为后续的试验及临床转化研究提供理论依据。 |
| 英文摘要: |
| Objective Exploring potential therapeutic targets and mechanisms of action for Purslane in treating sepsis. Methods By mining the TCMSP database to identify potential bioactive compounds in purslane and their corresponding functional targets, we screened purslane-related targets across databases: GeneCards, OMIM, and DisGeNET. Using R software, we screened drugs and key disease targets. The STRING v12.0 database and Cytoscape v3.10.3 software were employed to construct a Drug-Active Ingredient-Gene-Disease interaction network diagram. Using the clusterProfiler package in R, we performed Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses on intersection purslane-sepsis targets to explore potential mechanisms of purslane in treating sepsis. Organ localization of key targets was determined using the eFP Browser database. Finally, node scores were calculated using the CytoHubba extension to identify core targets, followed by molecular docking between key components and core targets via AutoDockTools_1.5.7 software. Result Purslane contains 10 active components and 191 potential target molecules, with 1,942 targets associated with sepsis. Among these, IL6, ALB, AKT1, IL1B, MMP9, and CCL2 may represent core therapeutic targets for purslane in treating sepsis. KEGG enrichment analysis results indicate that the relevant targets identified are significantly enriched in inflammation-related pathways such as the TNF, IL-17, and NF-κB signaling pathway. Conclusion Purslane exerts a synergistic therapeutic effect on sepsis through its multi-component, multi-target, and multi-pathway mechanisms, providing a theoretical basis for subsequent trials and clinical translation studies. |
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