基于网络药理学和分子对接的补气通络颗粒抗心血管疾病作用机理研究  

Research on anti-cardiovascular disease mechanism of Buqi Tongluo granules based on network pharmacology and molecular docking

作　　者：邢炎华 张建 黄壮壮[1,2] 王程 李炜 刘峰 Xing Yanhua;Zhang Jian;Huang Zhuangzhuang;Wang Cheng;Li Wei;Liu Feng(Department of Traditional Chinese Medicine,Shaanxi Institute of International Trade&Commerce,Xianyang 712046;Shaanxi Buchang Pharma CO.,Ltd,Xianyang 710075;College of Pharmacy,Xi'an Jiaotong University,Xi'an 710061)

机构地区：[1]陕西国际商贸学院中药研究院,陕西咸阳712046 [2]陕西步长制药有限公司,陕西咸阳710075 [3]西安交通大学药学院,陕西西安710061

出　　处：《中国现代医药杂志》2024年第1期11-16,共6页Modern Medicine Journal of China

摘　　要：目的筛选补气通络颗粒抗心血管疾病(CVD)的药效成分及作用机制。方法采用网络药理学方法对补气通络颗粒的化学成分进行ADME活性筛选、靶点预测、网络构建、蛋白互作(PPI)分析、京都基因与基因组百科全书(KEGG)和基因本体(GO)分析,利用分子对接(Sybyl-X软件)技术验证筛选出潜在活性成分和关键靶点。结果补气通络颗粒中已鉴定的72个化合物中15个具有良好的ADME性质,这些潜在的活性成分中,共10个成分及其对应的26个靶标与补气通络颗粒抗CVD的活性密切相关。通过构建“活性成分-靶点”网络及对网络进行分析,共获得4个关键化合物和3个关键靶标。此外,在对靶点进行KEGG通路分析时,共获得7条与抗CVD相关的通路。GO富集分析结果显示,改善血液循环是补气通络颗粒抗CVD的主要作用机制之一。分子对接实验表明筛选的关键靶蛋白和对应的活性成分对接良好。结论补气通络颗粒可通过多成分、多靶点及多通路的机制发挥其抗CVD活性。Objective To investigate the pharmacodynamic substance basis and molecular mechanism of Buqi Tongluo granules anti-cardiovascular disease(CVD).Methods Based on the theoretical framework of network pharmacology,the research was carried out in combination with ADME property screening,target prediction,network construction,protein-protein interaction(PPI)analysis,KEGG and GO enrichment analysis.Sybyl-X molecular docking software was used to verify the results of the selected active components and key targets.Results 72 compounds were identified in Buqi Tongluo granules,with 15 possessing favorable ADME properties.10 active ingredients and 26 associated targets were identified as closely related to the anti-CVD activity of Buqi Tongluo granules.Analysis of the"avtive componet-target"network revealed four key compounds and three key targets.KEGG pathway analysis identified seven pathways related to anti-CVD.GO enrichment analysis indicated improved blood circulation as a primary mechanism.Molecular docking experiments demonstrated alignment between key target proteins and corresponding active components.Conclusion Buqi Tongluo granules exert anti-CVD activity through multi-component,multi-target and multi-pathway mechanisms.

关 键 词：网络药理学 分子对接 补气通络颗粒 心血管疾病 作用机理 

分 类 号：R285[医药卫生—中药学]