青藤碱及其衍生物SLN抗缺血性脑损伤靶点的虚拟筛选研究  

Virtual screening of target of sinomenine and its analogue SLN against ischemic brain injury

作　　者：夏海平[1] 赵康琦 朱锐灵 闻崇炜[3] 汤建 XIA Haiping;ZHAO Kangqi;ZHU Ruiling;WEN Chongwei;TANG Jian(The Fourth Affiliated Hospital of Jiangsu University,Zhenjiang 212001,China;School of Chinese Medicine,Bozhou University,Bozhou 236800,China;School of Pharmacy,Jiangsu University,Zhenjiang 212013,China)

机构地区：[1]江苏大学附属四院,江苏镇江212001 [2]亳州学院中药学院,安徽亳州236800 [3]江苏大学药学院,江苏镇江212013

出　　处：《扬州大学学报（农业与生命科学版）》2020年第6期64-67,共4页Journal of Yangzhou University：Agricultural and Life Science Edition

基　　金：镇江市重点研发计划(社会发展)项目(SH2018037);中药原料产品研发安徽普通高校重点实验室(KLAHEI18032);亳州市第四批产业创新团队建设项目(BZI-4002)。

摘　　要：采用软件AutoDock Vina将青藤碱及其衍生物青藤碱4-羟基亚麻酸酯(SLN)与28个和缺血性脑卒中有关的靶点蛋白进行分子对接,预测青藤碱及SLN的抗缺血性脑损伤的作用靶点。结果表明:青藤碱与蛋白质5D3I、3L8P、2Y37、3HRF、1E7F、3RZF等具有较高的结合能,SLN与蛋白质5D3I、4OR2、2Y37、4NF4、3L8P、2YXJ等具有较高的结合能。青藤碱和SLN均与5D3I(Toll样受体2,TLR2)表现出最强的结合能,分别为-39.7和-40.6kJ·mol^(-1)。提示TLR2可能是青藤碱和SLN抗脑缺血损伤的靶点,SLN还可能通过调节谷氨酸受体保护抗脑缺血损伤;SLN较青藤碱具有更高的结合能可能与其结构中的亚麻酸脂肪链有关。AutoDock Vina was used to dock the 28target proteins associated with ischemic brain injury with sinomenine and its analogue 4-linolenoyl-sinomenine(SLN),in order to virtually screen the target of sinomenine and SLN against ischemic brain injury.The results showed that sinomenine possessed higher affinity in docking with proteins 5D3I,3L8P,2Y37,3HRF,1E7F,3RZF,while SLN had higher affinity in docking with proteins 5D3I,4OR2,2Y37,4NF4,3L8P,2YXJ.Both sinomenine and SLN had the highest affinity in docking with protein 5D3I(Toll-like receptor 2,TLR2),and the scores were-39.7and-40.6kJ·mol^(-1),respectively.TLR2might be the target of sinomenine and SLN against ischemic brain injury.SLN could have the potential of treating ischemic brain injury by regulating the glutamate receptor.The linolenic acid fragment might be responsible for the higher affinity of SLN than sinomenine.

关 键 词：青藤碱 青藤碱4-羟基亚麻酸酯 分子对接 缺血性脑损伤 靶点 虚拟筛选 

分 类 号：R289[医药卫生—方剂学]