[关键词]
[摘要]
目的 采用网络药理学和分子对接方法探究肤疾洗剂治疗皮肤瘙痒症的活性成分、关键作用靶点及潜在的分子机制。方法 运用TCMSP、Swiss Target Prediction、GeneCards数据库及文献报道对肤疾洗剂中活性成分、作用靶点及疾病靶点进行检索,Cytoscape软件进行成分–靶点网络图构建,通过DAVID数据库,进行基因本体(GO)功能分析与基因组百科全书(KEGG)通路富集分析,最后通过分子对接预测活性成分与靶点蛋白的结合能力。结果 获得肤疾洗剂61种有效成分和1 049个作用靶点,瘙痒症疾病靶点1 621个,其中肤疾洗剂146条信号通路,主要富集在癌症通路、磷脂酰肌醇-3-激酶(PI3K)/蛋白激酶B(Akt)等。分子对接结果显示核心成分与关键靶点具有较好的结合活性。结论 肤疾洗剂具有抑制炎症、免疫调控作用,其发挥作用的主要活性成分为生物碱类、柠檬苦素类和黄酮类等,涉及的主要靶点有蛋白激酶1(Akt1)、CXC趋化因子配体8(CXCL8)、黏着连接蛋白β1(CTNNB1)、表皮生长因子受体(EGFR)、肿瘤坏死因子(TNF)等,符合中药复方多成分、多靶点、多途径的特点,为后续研究提供参考。
[Key word]
[Abstract]
Objective To explore the active ingredients, key targets and potential molecular mechanisms of Fuji Lotion in treatment of skin pruritus by network pharmacology and molecular docking methods. Methods TCMSP, Swiss Target Prediction, and GeneCards databases and literature reports were used to search and summarize the active ingredients, action targets and disease targets of the drugs in the skin disease lotion. Cytoscpe software was used to construct the component and target network map. The main core targets were used to GO function analysis and KEGG pathway enrichment analysis through the DAVID database. Finally, molecular docking was used to predict the binding ability of active components to target proteins. Results 61 Kinds of active ingredient and 1 049 action targets of Fuji Lotion were obtained, and 1 621 targets of pruritus disease were obtained. Among them, 146 signal pathways of Fuji lotion were mainly concentrated in cancer pathway, PI3K-AKT, etc. The results of molecular docking showed that the core components had good binding activity to key targets. Conclusion Fuji Lotion has anti-inflammatory and immunomodulatory effects. Its main active ingredients are alkaloids, limonin and flavonoids, and the main targets involved are Akt1, CXCL8, CTNNB1, EGFR, TNF, etc. It follows the characteristics of multi-component, multi target, and multi pathway of traditional Chinese medicine, providing reference for subsequent research.
[中图分类号]
R285
[基金项目]
陕西省中医药管理局中医药全省性专款专项(2021-QYZL-02)