基于网络药理学和分子对接探讨乐脉颗粒治疗血管性痴呆的作用机制  

Investigation on the Mechanism of Lemai Granules in the Treatment of Vascular Dementia Based on Network Pharmacology and Molecular Docking

作　　者：王金玉 周龙龙 王学昌 李晓东 耿树琼 夏从龙 Wang Jinyu;Zhou Longlong;Wang Xuechang;Li Xiaodong;Geng Shuqiong;Xia Conglong(College of Pharmacy,Dali University,Dali,Yunnan 671000,China;Department of Pharmacy,Anning First People's Hospital,Kunming 650300,China)

机构地区：[1]大理大学药学院,云南大理671000 [2]安宁市第一人民医院药学部,昆明650300

出　　处：《大理大学学报》2023年第4期13-21,共9页Journal of Dali University

摘　　要：目的:运用网络药理学与分子对接探讨乐脉颗粒治疗血管性痴呆(VD)的作用机制。方法:通过TCMSP数据库筛选乐脉颗粒的活性成分及靶点;VD的相关靶点由GeneCard、OMIM、DrugBank等数据库获取,合并去重后得到交集靶点。通过Cytoscape 3.9.0软件对“药物-活性成分-靶点”网络和蛋白质-蛋白质相互作用网络进行可视化分析,得到核心活性成分和核心靶点;运用R 4.2.1软件对交集靶点进行GO分析和KEGG通路富集分析;利用AutoDock Vina 1.5.6软件进行分子对接。结果:槲皮素、木犀草素、山柰酚等可能是乐脉颗粒治疗VD的核心活性成分,核心靶点包括AKT1、PTGS2、肿瘤坏死因子等;GO分析主要与对肽反应、细胞对化学应激的反应等相关;KEGG主要涉及脂质与动脉粥样硬化、PI3K-Akt信号通路等。分子对接结果显示核心活性成分与核心靶点的结合活性较强。结论:乐脉颗粒通过多靶点、多通路发挥其对VD的治疗作用,其分子机制主要涉及抑制炎症反应、调节神经细胞凋亡等方面。Objective:To investigate the mechanism of Lemai Granules in the treatment of vascular dementia(VD)using network pharmacology and molecular docking.Methods:The active ingredients and targets of Lemai Granules were screened from the TCMSP database,and the relevant targets of VD were obtained from GeneCard,OMIM,DrugBank and other databases.The intersection targets were obtained after merging and deduplication.Cytoscape 3.9.0 software was used for visual analysis of the"drug-active ingredient-target"network and protein-protein interaction network to obtain core active ingredients and targets.R 4.2.1 software was used for GO analysis and KEGG pathway enrichment analysis of intersection targets,and AutoDock Vina 1.5.6 software was used for molecular docking.Results:Quercetin,luteolin,and kaempferol may be the core active ingredients for the treatment of VD by Lemai Granules,and core targets included AKT1,PTGS2,and TNF.GO analysis was mainly related to peptide response and cellular responses to chemical stress.KEGG mainly involved lipid and atherosclerosis,PI3K-Akt signaling pathway,and other pathways.The molecular docking results showed that the binding activity between core active ingredients and core targets was strong.Conclusion:Lemai Granules can exert their therapeutic effects on VD through multiple targets and pathways,mainly involving the suppression of inflammatory reaction and the regulation of neuronal apoptosis.

关 键 词：乐脉颗粒 血管性痴呆 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]