生脉散中JAK1抑制剂的虚拟筛选研究  

Research on virtual screening Jak1 inhibitors in Shengmai powder

作　　者：邢小燕[1] 董舒 徐长青[1] XING Xiao-yan;DONG Shu;XV Chang-qing(Xianyang Vocational and Technical College,Xianyang 712000,China)

机构地区：[1]咸阳职业技术学院,陕西712000 [2]陕西省咸阳市中心医院

出　　处：《山西中医》2021年第1期54-58,共5页Shanxi Journal of Traditional Chinese Medicine

基　　金：陕西省咸阳职业技术学院科研项目(编号:2017KYB04)。

摘　　要：目的:基于生脉散中的化学成分寻找具有JAK1抑制活性的化合物。方法:通过ARACNe方法构建心血管特异的转录调控网络。通过VIPER方法预测生脉散处理2 h后,大鼠心肌组织蛋白活性改变。通过TCMSP数据库构建生脉散化合物数据库,并进行ADME评估。通过基于结构的虚拟筛选方法,挖掘生脉散化合物数据库中的JAK1活性化合物。并通过JAK1试剂盒以及细胞热迁移方法对化合物的JAK1抑制能力进行评估。结果:通过虚拟筛选的方法筛选出4个与JAK1蛋白结合良好的化合物,其中化合物B1的JAK1抑制活性最为显著。结论:挖掘新的JAK1苗头化合物,有助于更近一步解析生脉散治疗心血管疾病的作用机制。Objective:To find the compounds with JAK1 inhibitory activity based on the chemical constituents in Shengmai powder.Methods:A cardiovascular specific transcriptional regulatory network was constructed by ARACNe method.The change of protein activity in rat's myocardial tissue was predicted by VIPER method after 2 hours of treating with Shengmai powder.The database of compounds of Shengmai powder was constructed by TCMSP database,and evaluated by ADME.JAK1 active compounds in database of compounds of Shengmai powder were mined by structure-based virtual screening method.JAK1 inhibitory ability of the compounds was evaluated by JAK1 kit and cell thermal migration method.Results:Four compounds that bound well to JAK1 protein were screened out by virtual screening method.Among them,compound B1 had the most significant JAK1 inhibitory activity.Conclusion:To mine new JAK1 sprout-compounds can help to further analyze the mechanism of Shengmai powder in treating cardiovascular disease.

关 键 词：生脉散 JAK1 虚拟筛选研究 

分 类 号：R285.5[医药卫生—中药学]