基于网络药理学与分子对接技术探究三棱-莪术药对治疗动脉粥样硬化的作用机制

Exploring the mechanism of action of Sanleng-Ezhu herbal pair in the treatment of atherosclerosis based on network pharmacology and molecular docking technology

[目的]运用网络药理学与分子对接技术探究三棱-莪术药对治疗动脉粥样硬化(As)的作用机制。[方法]通过TCMSP、Swiss Target Prediction、STRING数据库和Cytoscape软件发现并探究相关治疗靶点的作用关系,通过Omicshare平台进行GO富集分析与KEGG通路富集分析,运用DockThor平台进行分子对接。[结果]研究结果发现158个相关治疗靶点,其中丝氨酸/苏氨酸激酶1、SRC原癌基因、肿瘤坏死因子、丝裂原激活蛋白激酶3、白细胞介素6等49个靶点为核心靶点。GO富集分析发现三棱-莪术药对可以在多方面影响As的发生发展。KEGG通路富集分析发现,三棱-莪术药对可能通过C型凝集素受体信号通路、癌症通路等多条代谢通路来发挥治疗As的作用。分子对接显示靶点TNF与常春藤皂苷元的结合活性最高。[结论]三棱-莪术药对治疗As的作用机制复杂,主要通过C型凝集素受体信号通路、癌症通路等多条代谢通路发挥作用。

Aim To explore the mechanism of action of Sanleng-Ezhu herbal pair in the treatment of atherosclerosis(As) by using network pharmacology and molecular docking technology. Methods The relationship between related therapeutic targets was discovered and explored through TCMSP, Swiss Target Prediction, STRING database and Cytoscape software. GO enrichment analysis and KEGG pathway enrichment analysis were performed through the Omicshare platform. Molecular docking was performed by using the DockThor platform. Results 158 related therapeutic targets were found in the research results, including 49 core targets such as serine/threonine protein kinase 1, SRC proto-oncogene, tumor necrosis factor, mitogen-activated protein kinase 3, and interleukin-6. GO enrichment analysis found that the Sanleng-Ezhu herbal pair could affect the occurrence and development of As in many ways. KEGG pathway enrichment analysis found that the Sanleng-Ezhu herbal pair may play a role in the treatment of As through multiple metabolic pathways such as the C-type lectin receptor signaling pathway and the cancer pathway. Molecular docking showed that the binding activity of target TNF with hederagenin was the highest. Conclusion The mechanism of action of Sanleng-Ezhu herbal pair in the treatment of As is complex, and it mainly acts through multiple metabolic pathways such as C-type lectin receptor signaling pathway and cancer pathway.