[关键词]
[摘要]
目的 预测款冬花止咳化痰主要活性成分的作用靶点,探讨其多成分-多靶点-多通路的作用机制。方法 采用网络药理学方法针对已报道的款冬花中酚酸类、苯丙素类及倍半萜类主要成分(绿原酸、3,5-二咖啡酰基奎尼酸、3,4-二咖啡酰基奎尼酸、4,5-二咖啡酰基奎尼酸、芦丁、咖啡酸、槲皮素、金丝桃苷、山柰酚、β-谷甾醇、款冬酮、款冬素酯),依据反向药效团匹配方法预测款冬花活性成分靶点。通过CooLGeN数据库中已批准的止咳化痰药物靶基因的比对筛选,借助MAS 3.0生物分子功能软件进行靶点信息注释,通过Systems Dock Web Site软件将款冬花成分与靶点进行分子对接,采用Cytoscape软件构建款冬花成分-靶点-通路网络。结果 网络分析表明款冬花活性成分涉及白细胞介素-2(IL-2)、环氧合酶-2(COX-2)、人核糖核酸酶A3(RNASE3)等18个靶点及信号转导-炎症-能量代谢等相关生物过程和代谢通路。结论 款冬花止咳化痰作用体现了中药多成分、多靶点、多途径的作用特点,该研究为深入阐释款冬花止咳化痰作用机制提供科学依据。
[Key word]
[Abstract]
Objective To predict the action targets of antitussive and expectorant active ingredients of Farfarae Flos (FF) to understand the "multi-components, multi-targets, and multi-pathways" mechanism. Methods Using network pharmacology, the main components in FF[chlorogenic acid, 3,5-O-dicaffeoylquinic acid, 3,4-O-dicaffeoylquinic acid, 4,5-O-dicaffeoylquinic acid, rutin, caffeic acid, quercetin, kampferol, hyperoside, β-sitosterol, tussilagone, and 7β-(3-Ethyl-ciscrotonoyloxy)-1α-(2-methylbutyryloxy)-3(14)-dehydro-Z-notonipetranone] reported in previous studies, were used to predict the targets of main active ingredients of FF according to the PharmMapper method. The prediction was made by screening of the antitussive and expectorant targets approved by the CooLGeN database and annotating the information of targets with the aid of MAS 3.0 biological molecular function software. Based on the molecular docking, the tight binding of active ingredients with potential protein targets was explored by Systems Dock Web Site. The Cytoscape software was used to construct the FF ingredients-targets-pathways network. Results The network analysis indicated that the active ingredients in FF involve 18 targets, such as IL-2, COX-2, and RNASE3, as well as the signal transduction-inflammation-energy metabolism relevant biological processes and metabolic pathways. Conclusion The antitussive and expectorant effect of FF showed the characteristics of traditional Chinese medicine in multi-components, multi-targets, and multi-pathways. This research provides a scientific basis for elucidation of the antitussive and expectorant pharmacological mechanism of FF.
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[基金项目]
国家自然科学基金资助项目(31270008);国家中药标准化项目(ZYBZH-Y-JIN-34);山西省科技创新重点团队(201605D131045-18);山西省高等学校创新人才支持计划