首页|基于网络药理学和分子对接技术研究西河柳化学成分治疗ALD的作用机制

基于网络药理学和分子对接技术研究西河柳化学成分治疗ALD的作用机制

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目的:通过网络药理学和分子对接技术分析西河柳中有效化学成分治疗酒精性肝病的作用机制.方法:通过TCMSP平台检索西河柳活性化学成分及作用靶点,并以口服利用度≥30%和类药性≥0.18为预设条件对其进行筛选;同时,使用GeneCards、DrugBank等数据库,筛选ALD相关靶点.通过VennDiagram软件可以获得一个交集靶点(西河柳和ALD):通过疾病、中药活性成分、交集靶点形成数据网络,最终遴选出致病的核心靶点进行分子结构处理和分子对接;进行GO功能富集和KEGG通路注释分析;结果由R语言和Perl语言进行可视化.结果:筛选获得槲皮素、山奈酚、异鼠李素等西河柳的主要活性化学成分,西河柳与酒精性肝病交集靶点共151个,GO功能富集分析得105条,KEGG通路筛选得129条信号通路.结论:本研究初步揭示了西河柳可通过多化学成分、多靶点、多通路治疗ALD,为天然药用植物的开发和利用提供了理论参考.
Study the Mechanism of Xiheliu Chemical Compositions in the Treatment of Alcoholic Liver Diease Based on the Network Pharmacology and Molecular Docking Technology
Objective:To study the mechanism of Xiheliu in the treatment of alcoholic liver diease by network pharmacology and molecular docking methods.Methods:All the active ingredients and their targets were searched by TCMSP,and the oral availability(OB)≥30%and drug-like(DL)≥0.18 were selected.At the same time,GeneCards,DrugBank and other databases were used to screen alcoholic liver diease related targets.The intersection targets of Xiheliu and alcoholic liver diease were obtained by the VennDiagram software.The"disease-active ingredient-intersection target"network was constructed,and the core targets were screened for molecular structure processing and molecular docking.GO functional ennchment and KEGG pathway annotation analysis were performed.The results were visualized by R and Perl.Results:Quercetin,kaonferol,isorhamnetin and other major active ingredients of Xiheliu were screened,and 151 intersection targets of Xiheliu and alcoholic liver diease were identified.GO functional enrichment analysis identified 105 signaling pathways,and KEGG pathway enrichment screened 129 signaling pathways.Conclusion:This study preliminarly revealed that Xiheliu could treat alcoholic liver diease through multi-components,multi-targets and multi-path ways,which provided a theoretical basis for the development and utilization of natural medicinal plants.

Xihiliunetwork pharmacologymolecular dockingalcoholic liver dieasemechanismofaction

陈婷玉、范可欣、付金环、马腾、徐睿君、郭昕玥、高祎婷

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新疆第二医学院,新疆克拉玛依 834000

西河柳 网络药理学 分子对接 ALD 作用机制

新疆维吾尔自治区级大学生创新创业训练计划项目

S202213560018

2024

广东化工
广东省石油化工研究院

广东化工

影响因子:0.288
ISSN:1007-1865
年,卷(期):2024.51(1)
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