基于网络药理学的马蹬草治疗闭塞性脉管炎作用机制分析与分子对接验证  

Mechanism Analysis and Molecular Docking Verification of the Treatment of Thromboangitis Obliterans with Camptosru Sibiricus Based on the Network Pharmacology

作　　者：杨俊杰[1] YANG Junjie(Xinyang University of Agriculture and Forestry,Henan Province Dabie Mountain Chinese Medicine Resources Development and Utilization Engineering Technology Research Center,Xinyang 464000,China)

机构地区：[1]信阳农林学院河南省大别山区中药资源开发利用工程技术研究中心,河南信阳464000

出　　处：《工业微生物》2024年第3期160-165,共6页Industrial Microbiology

基　　金：河南省科技攻关项目“鸡公山珍稀中药材过山蕨的仿野生繁育与药效机理评价”(编号:242102110318)。

摘　　要：文章旨在通过网络药理学和分子对接技术,探索马蹬草治疗闭塞性脉管炎的潜在作用机制。文章通过查阅文献了解马蹬草的主要有效成分,从GeneCards、CTD和OMIM数据库中获取闭塞性脉管炎预测靶点,取马蹬草成分靶点与闭塞性脉管炎预测靶点的交集,得到马蹬草治疗闭塞性脉管炎症的潜在靶点,并在Cytoscape中构建“马蹬草成分-治疗闭塞性脉管炎-靶点”网络。同时,利用DAVID平台富集靶点功能,并借助Autodock和PyMOL软件对靶点及其对应的活性成分进行分子对接验证。结果显示,马蹬草治疗闭塞性脉管炎可能的主要有效成分有9个,且其对应的潜在靶点有31个;KEGG通路富集结果得到103条信号通路,主要涉及糖尿病并发症中的AGE-RAGE信号通路、脂质与动脉粥样硬化、肿瘤坏死因子信号通路、HIF-1信号通路、中性粒细胞细胞外陷阱形成等。由此可知,马蹬草可能通过影响白细胞-细胞黏附、一氧化氮生物合成过程的正调控、血小板活化、细胞表面、质膜、细胞外间隙、酶结合、受体结合、肝素结合等生物学过程,以及调控多个靶点基因表达,来发挥治疗闭塞性脉管炎的作用,从而为验证马蹬草能够治疗闭塞性脉管炎提供科学的依据。By using the network pharmacology and molecular docking technology,the potential mechanism of Camptosru sibiricus in treating thromboangitis obliterans has been explored.The main effective components of Camptosru sibiricus were obtained through literature review,and the prediction targets of thromboangitis obliterans were obtained from GeneCards,CTD and OMIM databases.Intersecting the potential targets points of Camptosru sibiricus and the predicted target points of thromboangitis obliterans,potential targets for Camptosru sibiricus in treating thromboangitis obliterans were obtained.The“component of Camptosru sibiricus-treatment of thromboangitis obliterans-target network”was constructed in Cytascape.The target functions were enriched by useing the DAVID platform.With the help of Autodock and PyMOL software,the molecular docking verification of the target and its corresponding active components were carried out.There were 9 possible main effective components of Camptosru sibiricus in treating thromboangitis obliterans,and 31 corresponding potential targets.The enrichment of KEGG pathway resulted in 103 signal pathways,mainly involving AGE-RAGE signal pathway,lipid and atherosclerosis,tumor necrosis factor signal pathway,HIF-1 signal pathway,neutrophil extracellular trap formation and other channels in diabetes complications.The Camptosru sibiricus may play a role in the treatment of thromboangitis obliterans by influencing the biological processes such as leukocyte-cell adhesion,positive regulation of nitric oxide biosynthesis,platelet activation,cell surface,plasma membrane,extracellular space,enzyme binding,receptor binding,heparin binding,and regulating the expression of multiple target genes,so as to provide a scientific basis for Camptosru sibiricus in treating thromboangitis obliterans.

关 键 词：马镫草 闭塞性脉管炎 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]