浙江中西医结合杂志

陈墨金子,缪江,林鹏展,潘雅文,陈梦圆,支英豪.解郁方治疗脑卒中后抑郁的网络药理学和分子对接研究[J].浙江中西医结合杂志,2024,34(5):

解郁方治疗脑卒中后抑郁的网络药理学和分子对接研究

Mechanism of Jieyu Fomula in Treatment of Post Stroke Depression Based on Network Pharmacology and Molecular Docking Techniques

投稿时间：2023-11-20 修订日期：2024-02-02

DOI：

中文关键词: 解郁方脑卒中后抑郁网络药理学分子对接

英文关键词:Jieyu fomula post-stroke depression(PSD) network pharmacology molecular docking

基金项目:温州基础性公益科研项目

作者	单位	E-mail
陈墨金子	浙江省温州市中西医结合医院	244267326@qq.com
缪江	浙江省温州市中医院
林鹏展	浙江省温州市中西医结合医院
潘雅文	浙江中医药大学
陈梦圆	浙江中医药大学
支英豪^*	浙江省温州市中医院	43914515@qq.com

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中文摘要:

摘要：目的：基于网络药理学与分子对接技术，探究解郁方治疗卒中后抑郁（Post stroke Depression，PSD）的作用机制。方法:挖掘TCMSP和BATMAN-TCM筛选解郁方有效活性成分和作用靶点，通过GeneCards、TTD、OMIM、PharmGKB、Drugbank数据库获取治疗PSD的相关靶点，两者交集得到药物-疾病交集靶点，在String12.0数据库构建蛋白质-蛋白质互作网络（Protein-Protein Interaction，PPI），通过Cytoscape3.9.1筛选出核心成分与靶点。利用R语言对核心基因进行GO及KEGG通路富集分析；通过AutoDock vina1.5.6分子对接，并利用Pymol 2.5进行可视化。结果：解郁方活性核心成分为汉黄芩素、甘草查尔酮A、木犀草素等，核心靶点为TP53、MYC、STAT3、MAPK1、MAPK3、AKT1、ESR1、BCL2、FOS、HSP90AA1、CDKN1A，主要通路为PI3K-Akt信号通路等。分子对接结果分析显示，木犀草素与MAPK1、汉黄芩素与TP53结合最为稳定。结论：解郁方能够治疗PSD，其作用机制可能通过MAPK1、TP53、STAT3核心靶点调控PI3K-Akt信号通路，进而抑制体内炎症反应与氧化应激反应，改善神经功能有关。

英文摘要:

Objective:To explore the mechanism of Jieyu Fomula in the treatment of post stroke depression(PSD) based on network pharmacology and molecular docking techniques.Methods:Here,we screen the active ingredients and targets of Jieyu Fomula by TCMSP,BATMAN-TCM,and then we retrieve PSD-related targets through the GeneCards, TTD, OMIM, PharmGKB, and Drugbank databases,to establish PPI and composite target disease networks through the String 12.0 database.Cytoscape (v3.9.1) software is used to construct “Four natures of drugs","The fiveflavors","Channel tropism","Drug-Ingredients-target","Jieyu Formula-Post stroke depression”,”Jieyu Formula-PSD PPI”,”Jieyu Formula-PSD-KEGG Pathway”network diagrams.GO analysis and KEGG pathway enrichment analysis of intersection targets were performed by R?programming?language.Finally,?molecular docking was used to?predict the binding mode and affinity via AutoDock Vina (v1.5.6) software,and visualize the optimal docking results by using Pymol(v2.5)software.Results:We found 176 active ingredients, 290 Jieyu Formula’s targets,3629 PSD-related targets,and 199 intersecting targets.Jieyu Formula's core active ingredients are Wogonin,Licochalcone A,Luteolin,and the core targets include TP53,MYC,STAT3,MAPK1,MAPK3,AKT1,ESR1,BCL2,FOS,HSP90AA1,CDKN1A.The main pathways in volved the PI3K-Akt signaling pathway.Molecular docking showed Wogonin was tightly bound to MAPK1,and Luteolin was tightly bound to TP53.Conclusion:Jieyu Formula has a good therapeutic effect on PSD.The mechanism may be related to its core active ingredients target for MAPK1,TP53,STAT3,and participated in the regulation of PI3K/Akt signaling pathway,which plays a crucial role in inhibiting inflammatory responses in the body,oxidative stress response and improving nervous function.

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