世界中医药

作者	单位
陈莉，季文君，戴国英，陶渊达，周浩泽，杨袁	江苏省苏州市药品检验检测研究中心药理室，苏州，215104

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中文摘要:

目的：运用计算机虚拟筛选技术，建立基于MrgrpX2的潜在类过敏成分的筛选模型，对双黄连注射液中13种成分进行虚拟筛选。方法：采用AutoDock Vina软件及LigPlot+软件，以MrgrpX2作为目标蛋白，对各单体成分进行虚拟分子对接筛选，计算受体和配体间的结合能并分析分子间作用类型。结果：分子对接的结果显示，13种单体成分的结合能依次为连翘酯苷A、黄芩苷、野黄芩苷、芦丁、连翘苷、黄芩素、木犀草素、隐绿原酸、新绿原酸、汉黄芩素、金丝桃苷、绿原酸和咖啡酸，分子间作用以Pi-Pi作用力、氢键作用和疏水作用为主。结论：建立的基于MrgrpX2的筛选模型可用于辅助潜在类过敏成分的初步筛选，筛选出的双黄连注射剂中的连翘酯苷A在这13种单体成分中与类过敏关键受体MrgrpX2具有更高的亲和力，提示可能有更高的致类过敏风险，值得深入研究。

English Summary:

Using computer virtual screening technology,to establish a screening model of potential allergic components based on MrgrpX2 and to screen 13 components in Shuanghuanglian injection were virtually.Methods:AutoDock Vina software and LigPlot+software was used,with MrgrpX2 as the target protein.Virtual molecular docking screening of each monomer component was carried out,and the binding energy between the receptor and the ligand was calculated.The type of intermolecular interaction was analyzed.Results:The results of molecular docking showed that the binding energies of 13 monomer components were forsythin A,baicalin,scutellarin,rutin,forsythin,baicalein,luteolin,cryptochlorogenic acid,and neochlorogen.Acid,wogonin,hyperoside,chlorogenic acid and caffeic acid,the intermolecular interactions were mainly Pi-Pi interaction,hydrogen bond interaction and hydrophobic interaction.Conclusion:The established screening model based on MrgrpX2 can be used to assist the preliminary screening of potential allergy-like components.The selected forsythoside A in Shuanghuanglian Injection has higher levels of forsythin A in these 13 monomer components than the key allergic receptor MrgrpX2.Affinity indicates that there may be a higher risk of allergy-causing,and it is worthy of in-depth study.

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