血脂康胶囊治疗动脉粥样硬化的网络药理学和分子对接分析

Analysis of network pharmacology and molecular docking on Xuezhikang Capsules in the treatment of atherosclerosis

目的 根据网络药理学方法探讨血脂康胶囊治疗动脉粥样硬化的作用机制。方法 通过中国知网、TCMSP、PubChem等数据库获取药物活性成分及靶点,利用GeneCards等数据库收集汇总相关动脉粥样硬化疾病靶点,构建韦恩图获得血脂康-动脉粥样硬化共同靶点基因。运用Cytoscape V3.10.0软件构建网络并进行可视化处理寻找关键靶点,利用STRING数据库做共同靶点的PPI分析,利用sangerbox 3.0进行GO富集分析和KEGG通路富集分析并绘制图表。采用Autodock软件进行分子对接分析血脂康胶囊部分活性成分与动脉粥样硬化相关靶蛋白之间的结合能并用PyMOL2.5进行对接结果可视化分析并制图。结果 获得血脂康-动脉粥样硬化共同靶点247个,得到白细胞介素-6(IL-6)、丝氨酸/苏氨酸蛋白激酶1(AKT1)、酪氨酸激酶C-SRC蛋白(SRC)等核心靶点,糖尿病并发症中的age-rage信号通路、脂质与动脉粥样硬化通路、癌症病发通路、FoxO转录因子信号通路、催乳素信号通路等信号通路。将分子对接结果进行分析和可视化,一定程度上证明血脂康胶囊中的活性成分与治疗动脉粥样硬化的核心靶点结合程度高。结论 通过网络药理学分析血脂康胶囊对动脉粥样硬化的作用机制,得出血脂康胶囊作用机制可能是通过IL-6、AKT1、SRC等关键靶点,影响脂质代谢和炎症反应从而治疗动脉粥样硬化。

Objective To explore the mechanism of the Xuezhikang capsule in the treatment of atherosclerosis according to the network pharmacology method.Methods Using databases such as China National Knowledge Infrastructure(CNKI),TCMSP,and PubChem to obtain the active components and targets of drugs,and employing databases like GeneCards to gather and summarize the related targets of atherosclerotic diseases,a Venn diagram was constructed to identify the common target genes between Xuezhikang and atherosclerosis.Network construction and visualization were performed using Cytoscape V3.10.0 software to identify key targets,while PPI analysis of common targets was conducted using the STRING database.GO enrichment analysis and KEGG pathway enrichment analysis were carried out using sangerbox 3.0,with charts being drawn to illustrate the findings.Finally,molecular docking analysis was performed using Autodock software to evaluate the binding energy between some active components of Xuezhikang capsules and atherosclerosis-related target proteins,with the docking results visualized and graphed using PyMOL2.5.Results 247 common targets of Xuezhikang and atherosclerosis were obtained,including core targets such as Interleukin-6(IL-6),serine/threonine protein kinase 1(AKT1),tyrosine kinase C-SRC protein(SRC),age-range signal pathway,lipid and atherosclerosis pathway,cancer pathogenesis pathway,FoxO transcription factor signal pathway,prolactin signal pathway and so on.By analyzing and visualizing the results of molecular docking,it is proved that the active components of the Xuezhikang capsule combine with the core target of atherosclerosis to a certain extent.Conclusion Through the analysis of the mechanism of the Xuezhikang capsule on atherosclerosis by network pharmacology,it is concluded that the mechanism of the Xuezhikang capsule may be through the key targets such as IL-6,AKT1 and SRC to affect lipid metabolism and inflammatory reaction to treat atherosclerosis.