基于网络药理学和分子对接探讨石韦大枣汤干预白细胞减少症的作用机制  

Mechanism of action of Shiwei Dazao decoction in intervention against leucopenia:A study based on network pharmacology and molecular docking

作　　者：张钰 张真 李福星 柳卓 刘雨[2] 谭光波[2] ZHANG Yu;ZHANG Zhen;LI Fuxing;LIU Zhuo;LIU Yu;TAN Guangbo(Hunan University of Chinese Medicine,Changsha 410208,Hunan,China;The Affiliated Hospital of Hunan Academy of Chinese Medicine,Changsha 410006,Hunan,China)

机构地区：[1]湖南中医药大学,湖南长沙410208 [2]湖南省中医药研究院附属医院,湖南长沙410006

出　　处：《湖南中医杂志》2023年第10期177-182,186,共7页Hunan Journal of Traditional Chinese Medicine

基　　金：湖南省中医药“神农人才”工程项目。

摘　　要：目的:基于网络药理学和分子对接技术探究石韦大枣汤治疗白细胞减少症的作用机制。方法:通过TCMSP数据库筛选石韦大枣汤治疗白细胞减少症的活性成分和潜在靶点,构建石韦大枣汤与白细胞减少症蛋白质-蛋白质相互作用网络(PPI),分析基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路,采用分子对接技术对主要活性成分与核心靶点进行分子对接。结果:石韦大枣汤中有效成分28种,93个靶点作用于白细胞减少症,关键靶点有靶向细胞周期蛋白D1(CCND1)、可调控信号传导和转录激活子3(STAT3)、半胱氨酸天冬氨酸特异性蛋白酶3(CASP3)、缺氧诱导因子1A(HIF1A)等,涉及KEGG富集分析确定信号通路包括脂酰肌醇3激酶-蛋白激酶B(PI3K Akt)信号通路、晚期搪基化终产物及其受体(AGE RAGE)信号通路、Janus激酶-信号转导与转录激活因子(JAK STAT)信号通路等多条通路。分子对接结果显示,槲皮素与血管内皮生长因子A(VEGFA)大分子蛋白,β-谷甾醇与CASP3有良好的结合性。结论:石韦大枣汤治疗白细胞减少症具有多靶点、多通路的特点,为深入研究其作用机制提供了新依据。Objective:To investigate the mechanism of action of Shiwei Dazao decoction in intervention against leucopenia based on network pharmacology and molecular docking.Methods:TCMSP database was used to screen for the active components and potential targets of Shiwei Dazao decoction in the treatment of leucopenia,and a protein-protein interaction network was constructed for Shiwei Dazao decoction and leucopenia.The gene ontology functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed,and the molecular docking technique was used to perform the molecular docking between the main active components and the core targets.Results:There were 28 effective constituents of Shiwei Dazao decoction and 93 targets acting on leucopenia,and the key targets included CCND1,STAT3,CASP3,and HIF1A.The KEGG pathway enrichment analysis showed that related signaling pathways involved the PI3K-Akt signaling path-way,the AGE -RAGE signaling pathway,and the JAK-STAT signaling pathway. Molecular docking showed thatquercetin had a good binding activity to VEGFA large molecular protein,and beta-sitosterol had a good binding activity to CASP3. Conclusion:Shiwei Dazao decoction exerts a therapeutic effect on leucopenia through multiple targets and pathways,which provides a new basis for in-depth research on its mechanism of action.

关 键 词：白细胞减少症 石韦大枣汤 网络药理学 作用机制 

分 类 号：R273.37[医药卫生—中西医结合]