Exploring the molecular mechanism of Huanglian Jiedu Decoction in treating myocardial ischemia/reperfusion injury based on network pharmacology and molecular docking techniques
LIU Shaoyuan
GAO Rong
SONG Fan
LI Xiaoqiang
Abstract：Objective To investigate the active ingredients and potential mechanisms of Huanglian Jiedu Decoction in treating myocardial ischemia/reperfusion injury(MI/RI)using network pharmacology and molecular docking techniques.Methods Compounds of Huanglian Jiedu Decoction were screened based on TCMSP and ETCM databases,and the targets of the candidate components were predicted based on the SwissTargetPrediction platform.OMIM,GeneCards,CTD,TTD,and PharmGKB database resources were integrated to collect disease targets related to MI/RI,and common targets of drugs and diseases were extracted by Venny online tool.Finally,Cytoscape 3.8.0 software was used to construct a three-dimensional interaction network model containing drug molecules,active ingredients,and disease targets.STRING database and Cytoscape 3.8.0 were used to establish a protein-protein interaction(PPI)network to identify core targets and construct the network map.GO and KEGG enrichment analyses were performed on the common targets using the R programming language.Molecular docking was verified by AutoDock Vina 1.2.5.Results A total of 85 active ingredients,193 drug targets,1 817 disease targets,and 125 common targets were identified in Huanglian Jiedu Decoction.The core active ingredients included berberine,baicalein,etc.Seven core targets,including IL-1β,TP53,AKT1,EGFR,JUN,FOS,and STAT1,were screened from the PPI network.GO analysis showed that it was mainly involved in biological processes,including oxidative stress and inflammatory responses,whereas KEGG analysis showed that it was mainly involved in signaling pathways such as TNF,HIF-1,apoptosis,NF-κB,and PI3K-Akt.Additionally,molecular docking results revealed that the binding energies of some active ingredients and core targets were＜-28.45 kJ/mol,suggesting strong binding affinities.Conclusion Huanglian Jiedu Decoction can protect cardiomyocytes by reducing oxidative stress,inflammatory response,and apoptosis caused by MI/RI through a multi-target and multi-pathway mechanism.This study provides a scientific basis for the clinical application of Huanglian Jiedu Decoction in treating MI/RI and lays a theoretical foundation for further experimental research and clinical trials.
Keywords：myocardial ischemia/reperfusion injuryHuanglian Jiedu Decoctionnetwork pharmacologymolecular dockingmechanism of actionactive ingredient
Publication Date：2025-08-31
Online Publishing Date：2026-08-26(First online date of this platform, not the publication date of the document)
Pages：10( 1081-1089,1096 )