The Mechanism of Tiaozhi Oral Liquid for the Treatment of Hyperlipidemia Based on Network Pharmacology,Molecular Docking and Molecular Dynamics
CHEN Jiayong
LU Jianqi
PANG Yan
PAN Chaoxin
WU Donglin
WEN Zhihao
TANG Meiling
PENG Zhilin
MAO Meiling
FANG Xianming
Abstract：Objective:To explore the therapeutic targets and molecular mechanisms of Tiaozhi Oral Liquid for treating hyperlipidemia based on network pharmacology,molecular docking technology and molecular dynamics.Methods:The active ingredients of Tiaozhi Oral Liquid were retrieved based on the TCMSP database.The targets for hyperlipidemia were screened using the GeneCards,OMIM,TTD and DrugBank databases.The intersection targets for Tiaozhi Oral Liquid in treating hyperlipidemia were obtained.The protein-protein interaction(PPI)network was constructed using the STRING platform.Core targets were screened through network topological calculation using Cytoscape 3.10.1 software.Gene ontology(GO),Kyoto encyclopedia of genes and genomes(KEGG)signaling pathway enrichment analysis were performed using R 4.3.2.The "active ingredient-target" network was constructed.Molecular docking was carried out using AutoDock and the binding performance of the active ingredients and core targets was predicted.Molecular dynamics simulation was conducted on the molecular docking results using a supercomputer platform to verify further the accuracy of the docking results.Results:A total of 79 intersectional targets of Tiaozhi Oral Liquid for treating hyperlipidemia were screened out.The core targets were tumor necrosis factor(TNF),interleukin 6(IL6),and interleukin 1B(IL1B),and the main effective components involved Quercetin,Luteolin,and Kaempferol.The GO enrichment analysis showed that the biological process(BP)involved reactions to bacterial molecules,reactions to lipopolysaccharides,regulation of inflammatory responses,and responses to external stimuli.The cell composition(CC)involved membrane rafts,membrane sides,neuronal cell body membranes.The molecular function(MF)involved transcription factor activity and binding,receptor activity and binding,enzyme activity and binding.The KEGG enrichment results indicated that it was related to lipid and atherosclerosis,advanced glycation end products-advanced glycation end product receptor(AGE-RAGE)signaling pathway,tumor necrosis factor(TNF)signaling pathway,interleukin 17(IL-17)signaling pathway,nuclear factor κB(NF-κB)signaling pathway,and chemical carcinogenesis-receptor activation.The molecular docking results showed that the binding energies of quercetin,luteolin,and kaempferol to TNF were lower,the binding energies of quercetin and IL6 were lower,and the binding energy of quercetin to IL1B was lower,and the structure was more stable.The molecular dynamics simulation results confirmed that the study system showed better binding affinity and structural stability.Conclusion:Tiaozhi Oral Liquid for treating hyperlipidemia was related to lipid and atherosclerosis,the AGE-RAGE signaling pathway,TNF signaling pathway,IL-17 signaling pathway,NF-κB signaling pathway,and chemical carcinogenesis-receptor activation in diabetes complications.Quercetin,Luteolin,and Kaempferol might be the core active compounds of Tiaozhi Oral Liquid for treating hyperlipidemia,and the complex structure was relatively stable with better affinity.
Keywords：hyperlipidemiaTiaozhi Oral Liquidnetwork pharmacologymolecular dockingmolecular dynamicsmechanism
Publication Date：2026-03-25
Online Publishing Date：2026-04-07(First online date of this platform, not the publication date of the document)
Pages：14( 829-842 )