基于网络药理学和分子对接的半枝莲黄酮类成分治疗肝细胞癌的机制研究

Mechanism study on the treatment of hepatocellular carcinoma with flavonoids from Scutellaria barbata D. Don based on network pharmacology and molecular docking

摘要:

目的 网络药理学方法探究半枝莲黄酮类成分治疗肝细胞癌的作用机制及分子对接技术验证。方法 通过TCMSP、SwissTargetPrediction、OMIM、BioGPS等数据库筛选黄酮类成分、肝特异性靶点；构建肝特异性靶点蛋白互作网络、筛选核心模块和基因；进行肝特异性靶点生物通路富集分析；将黄酮类成分和核心蛋白靶点在SwissDock平台进行分子对接。结果 黄酮类成分36个，肝特异性靶点135个，核心基因4个；关键生物通路均与肝细胞癌的增殖抑制相关。黄酮成分与核心靶点有较强的结合活性。结论 半枝莲黄酮类成分抗肿瘤作用可能是通过多成分-多靶点阻滞肝癌细胞的有丝分裂G1/S细胞周期，抑制肝细胞癌增殖。

Abstract:

Objective To explore the mechanism of action and molecular docking technology validation of flavonoids from Scutellaria barbata D. Don in the treatment of hepatocellular carcinoma using network pharmacology methods.Methods Flavonoids and liver specific targets were screened through databases such as TCMSP, SwissTargetPrediction, OMIM, and BioGPS. A liver specific target protein interaction network was constructed, and core modules and genes were screened. Enrichment analysis of liver specific target biological pathways was conducted. Molecular docking of flavonoids and core protein targets was performed on the SwissDock platform.Results There were 36 flavonoid components, 135 liver specific targets, and 4 core genes. Key biological pathways are all associated with the proliferation inhibition of hepatocellular carcinoma. Flavonoids have strong binding activity with core targets.Conclusion The anti-tumor effect of flavonoids from Scutellaria barbata D. Don may be achieved by blocking the G1/S cell cycle of liver cancer cells through multiple components and targets, thereby inhibiting the proliferation of liver cancer cells.