广西医学2025，Vol.47Issue(4)：565-572,8.DOI:10.11675/j.issn.0253-4304.2025.04.13
基于网络药理学和分子对接技术探讨清热化瘀排石方治疗尿石症的作用机制
Mechanism of Qingre Huayu Paishi Prescription for the treatment of urolithiasis:an exploration based on network pharmacology and molecular docking technique
摘要
Abstract
Objective To explore the mechanism of Qingre Huayu Paishi Prescription for the treatment of urolithiasis based on network pharmacology and molecular docking technique.Methods Active components and effect targets of Qingre Huayu Paishi Prescription were screened from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.Targets related to urolithiasis were screened from the databases of OMIM®,GeneCards®,and DrugBank,and the intersection of the two targets was acquired.A drug-component-target network was established using the Cytoscape software,and a protein-protein interaction network was established using the STRING database.Functional and pathway enrichment analyses were performed using the DAVID database.Finally,molecular docking validation was performed between core effective components and core target proteins.Results A total of 128 active components and 200 corresponding effect targets of Qingre Huayu Paishi Prescription were screened,along with 659 urolithiasis-related targets.The intersection targets of the two as above were 51.Core effective components included quercetin,kaempferol,β-sitosterol,formononetin,naringenin,and licochalcone A.The core targets involved interleukin(IL)-6,IL-1β,tumor necrosis factor(TNF),and serine/threonine kinase 1(AKT1),etc.The results of enrichment analyses revealed that the intersection targets were primarily enriched in cellular components such as vesicle lumens and membrane rafts,involved in molecular function such as receptor ligand activity and signal receptor activator activity,in biological processes such as regulation of cell-cell adhesion and reactive oxygen species metabolism,and in signaling pathways such as advanced glycation end products(AGE)-receptor for AGE(RAGE)signaling pathway,phosphatidylinositol 3-kinase(PI3K)-AKT signaling pathway.Molecular docking demonstrated favorable binding affinity between core effective components(quercetin and kaempferol)and core targets(IL-6,IL-1 β,TNF,and AKT1).Conclusion The mechanism of Qingre Huayu Paishi Prescription for the treatment of urolithiasis may be related to quercetin,kaempferol and other flavonoids acting on the core targets such as IL-6,IL-1β,TNF,AKT1,and regulating the signaling pathways such as AGE-RAGE,PI3K-AKT,inflammatory bowel disease,and insulin resistance.Thus,it can affect oxidative stress and inflammatory response,regulate substance metabolism,inhibit renal fibrosis,and regulate cell apoptosis,etc.关键词
尿石症/清热化瘀排石方/网络药理学/分子对接/作用机制Key words
Urolithiasis/Qingre Huayu Paishi Prescription/Network pharmacology/Molecular docking/Mechanism分类
中医学引用本文复制引用
刘菡,刘稳顺,毕玉行,袁星辰,仲崇副,许季,王永传,都靖,于志勇,任安吉,周海军,伦晓璐,王凯..基于网络药理学和分子对接技术探讨清热化瘀排石方治疗尿石症的作用机制[J].广西医学,2025,47(4):565-572,8.基金项目
国家中医药管理局科技司-山东省卫生健康委员会共建中医药科技项目(GZY-KJS-SD-2023-025) （GZY-KJS-SD-2023-025）
