基于网络药理学和分子对接技术分析茵陈治疗肝癌的潜在作用机制

Analysis of the Potential Mechanism of Artemisiae Scopariae Herba in the Treatment of Liver Cancer Based on Network Pharmacology and Molecular Docking Technology

目的:运用网络药理学和分子对接技术阐释茵陈抗肝癌的作用机制。方法:用TCMSP和UniProt数据库收集茵陈的活性成分并预测其潜在靶点。通过GeneCards、OMIM、TTD数据库筛选肝癌相关靶点。用在线软件Draw Venn Diagram将药物和疾病靶点取交集,将交集靶点导入DAVID 6.8在线数据库进行GO和KEGG分析。通过STRING数据库构建靶蛋白互作网络,用Cytoscape软件筛选关键基因,并用AutoDock Vina软件对关键靶点进行分子对接分析。结果:茵陈共筛选出13个活性成分,药物和疾病交集靶点103个,最终筛选出CDKN1A、CDK2、JUN、E2F1、RB1、TNF、IL6、CCNA2、IL1B、CXCL8 10个关键靶点,关键靶点与部分活性成分对接较好。结论:茵陈中的活性成分通过作用于CDKN1A、CDK2、CXCL8等靶点,参与调控细胞周期、机体的炎症反应以及癌症等信号通路,从而可能发挥对肝癌的治疗作用。

Objective: The network pharmacology and molecular docking technology were used to elucidate the mechanism of Artemisiae Scopariae Herba (ASH) against liver cancer. Methods: TCMSP and UniProt databases were used to collect the active components of ASH and predict their potential targets. The target of liver cancer was screened by GeneCards, OMIM and TTD database. The intersection of drug and disease targets was obtained by online software Draw Venn Diagram, and the intersection tar-gets were imported into David 6.8 for GO and KEGG function enrichment analysis. Construction of protein-protein interaction network through STRING database, Cytoscape software was used to screen hub genes. Molecular docking analysis of hub genes was carried out with AutoDock Vina software. Results: A total of 13 active components were screened out from ASH and 103 drug and disease intersection targets were screened. Finally, 10 hub targets including CDKN1A, CDK2, JUN, E2F1, RB1, TNF, IL6, CCNA2, IL1B and CXCL8 were screened out. The hub targets were docked well with some active components. Conclusion: The active components of ASH are involved in regulating cell cycle, inflammatory response, cancer and other signaling pathways by acting on CDKN1A, CDK2, CXCL8 and other targets, which may play a role in the treatment of liver cancer.