基于网络药理学和分子对接探究防风治疗皮肤瘙痒的作用机制OA
Mechanism of Fangfeng in the treatment of skin pruritus based on network pharmacology and molecular docking
目的:基于网络药理学和分子对接探究防风治疗皮肤瘙痒的作用机制.方法:通过中药系统药理学数据库与分析平台(TCMSP)及中药整合药理学数据库筛选防风的活性成分及作用靶点,利用GeneCards 基因数据库、TTD 肿瘤靶点数据库、OMIM 基因变异数据库筛选与皮肤瘙痒有关的作用靶点,运用Venny 2.1 平台获取防风与皮肤瘙痒的交集靶点,用STRING 数据库分析交集靶点的相互作用关系,用Cytoscape 3.9.0软件构建"药物-活性成分-交集靶点网络图",通过DAVID 进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,使用 AutoDockTools 1.5.7 软件对防风核心活性成分和核心靶点进行分子对接分析.结果:网络药理学分析显示,筛选得到防风活性成分共18 种,包括白花前胡乙素、防风酸、防风酚等,皮肤瘙痒靶点1 098个,将防风活性成分靶点和皮肤瘙痒靶点取交集后获得98个共同靶点,得到丝氨酸/苏氨酸蛋白激酶1(V-Akt murine thymoma viral oncogene homolog 1,AKT1)、表皮生长因子受体(epidermal growth factor receptor,EGFR)、Janus 蛋白酪氨酸激酶(Janus tyrosine kinase,JAK)2、磷脂酰肌醇-4,5-二磷酸 3-激酶催化亚基 α(phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha,PIK3CA)、磷脂酰肌醇-3-激酶调节亚基 1(phosphoinositide-3-kinase regulatory subunit 1,PIK3R1)5 个关键靶点.KEGG 富集分析显示,防风可能通过调控磷脂酰肌醇 3 激酶(phosphatidylinositol 3-kinase,PI3K)-蛋白激酶B(protein kinase B,Akt)信号通路、JAK-信号转导与转录激活因子(signal transducer and activator of transcription,STAT)信号通路等治疗皮肤瘙痒.分子对接结果表明防风大部分核心成分与关键靶点结合能小于-20.92 kJ/mol,说明具有良好的对接活性.结论:网络药理学和分子对接揭示防风可以通过多成分、多靶点、多通路治疗皮肤瘙痒,为进一步阐述防风治疗皮肤瘙痒的作用提供理论依据.
Objective:To explore the mechanism of Fangfeng(Saposhnikoviae Radix)in the treatment of skin pruritus based on network pharmacology and molecular docking.Methods:The active components and targets of Fangfeng were screened by Traditional Chinese Medicine Systems Pharmacology Data Mining Platform(TCMSP)and Traditional Chinese Medicine Integrated Pharmacology Database(TCMID).GeneCards gene database,TTD tumor target database and OMIM gene mutation database were used to screen the targets related to skin pruritus.Venny 2.1 platform was used to obtain the intersection targets of Fangfeng and pruritus.STRING database was used to analyze the correlations among intersection targets.A"drug-active component-intersection targets"network diagram was constructed in Cytoscape 3.9.0 software.GO and KEGG enrichment analysis were performed by DAVID,and molecular docking analysis was conducted between the core active components and core targets of Fangfeng using AutoDockTools 1.5.7 software.Results:Network pharmacological analysis identified 18 active components in Fangfeng,including anomalin,divaricatacid,and divaricatol,among them.A total of 1 098 pruritus-associated targets were collected.After intersecting the targets of Fangfeng's active components with those of pruritus,98 common targets were obtained,with five key targets identified:V-Akt murine thymoma viral oncogene homolog 1(AKT1),epidermal growth factor receptor(EGFR),Janus tyrosine kinase(JAK)2,phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha(PIK3CA),and phosphoinositide-3-kinase regulatory subunit 1(PIK3R1).KEGG enrichment analysis showed that Fangfeng may treat skin pruritus by regulating the PI3K-Akt signaling pathway,JAK-STAT signaling pathway,and other pathways.Molecular docking results indicated that most of the core components of Fangfeng exhibited binding energies lower than-20.92 kJ/mol with key targets,suggesting favorable docking activity.Conclusion:This study,based on network pharmacology and molecular docking,reveals that Fangfeng treats skin pruritus through a multi-component,multi-target,and multi-pathway approach.These findings provide a theoretical basis for further elucidating the mechanism of Fangfeng in the treatment of skin pruritus.
王霄雅;张澜;徐阳;岳显文;罗浩铭;鲍慧玮
长春中医药大学,吉林 长春,130117长春中医药大学,吉林 长春,130117白城医学高等专科学校,吉林 白城,137000白城医学高等专科学校,吉林 白城,137000长春中医药大学,吉林 长春,130117长春中医药大学,吉林 长春,130117
医药卫生
防风皮肤瘙痒网络药理学分子对接
FangfengSkin pruritusNetwork pharmacologyMolecular docking
《中医临床研究》 2026 (17)
11-19,9
吉林省科技发展计划项目(YDZJ202401503ZYTS).
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