基于网络药理学及分子对接技术探讨夏枯草治疗甲状腺癌的作用机制

目的 运用网络药理学联合分子对接技术分析夏枯草治疗甲状腺癌的分子机制。方法 利用TCMSP数据库预测夏枯草的主要活性成分,并用TCMSP和PubChem数据库获取所有活性成分对应靶点;通过GeneCards及OMIM数据库收集甲状腺治疗甲状腺癌的靶点。利用STRING数据库获取蛋白间的相互作用信息,并通过R语言进行拓扑学分析及可视化。利用R包clusterProfiler对上述取得的药物和疾病的交集靶点进行GO和KEGG pathway分析。利用Cytoscape 3.7.2构建活性成分-靶点-疾病网络,并进行拓扑学分析,得到核心化合物,用分子对接对核心靶点和化合物进行验证。结果 槲皮素、木犀草素、山奈酚、谷甾醇可能是夏枯草治疗甲状腺癌的核心成分,AKTI、VEGFA、CASP3、MYC、JUN、MAPK8、IL6、EGFR、MAPK1、EGF可能是治疗的重要靶点。结论 夏枯草治疗甲状腺癌体现了多成分、多靶点、多通路的特点,为夏枯草有效成分的筛选及进一步研究提供了理论基础。

Study of mechanism of Prunella vulgaris decoction on thyroid cancer based on network pharmacology and molecular docking technology

Objective To analyze the molecular mechanism of Prunella vulgaris in the treatment of thyroid cancer using network pharmacology combined with molecular docking technology. Methods TCMSP database was used to predict the main active components of Prunella vulgaris, and TCMSP and PubChem database were used to obtain the corresponding targets of all active components. Thyroid targets for the treatment of thyroid cancer were collected through GeneCards and OMIM database. The interaction information between proteins was obtained by using STRING database, and the topology analysis and visualization were carried out by using R language. GO and KEGG pathway analysis was conducted on the intersection targets of drugs and diseases obtained above using the clusterProfiler. Cytoscape 3.7.2 was used to construct the active component-target-disease network, and the core compounds were obtained through topological analysis. The core targets and compounds were verified by molecular docking. Results Quercetin, luteolin, kaempferol and sitosterol may be the core components in the treatment of thyroid cancer, while AKTI, VEGFA, CASP3, MYC, JUN, MAPK8, IL6, EGFR, MAPK1 and EGF may be the important therapeutic targets. Conclusion The treatment of thyroid carcinoma by Prunella vulgaris shows the characteristics of multiple components, multiple targets and multiple pathways, which provides a theoretical basis for the screening and further study of the effective components of Prunella vulgaris.