黄芪活性成分结合EphA2的分子对接分析  

Molecular Docking Analysis of Active Constituents of Astragalus Binding with EphA2

作　　者：韩雪 金家莉 周蜜儿 武体林 万子豪 李志强 卞冰芝 HAN Xue;JIN Jiali;ZHOU Mier;WU Tilin;WAN Zihao;LI Zhiqiang;BIAN Bingzhi(Bengbu Medical Col-lege,Department of Immunology,School of Laboratory Medicine,Anhui Province 233030;Bengbu Medical College,Anhui Provincial Key Laboratory of Infection and Immunity,Anhui Province 233030;Bengbu Medical College,Anhui Province Key Laboratory of Immunology in Chronic Diseases,Anhui Province 233030;Bengbu Medical College,School of Laboratory Medicine,Anhui Province 233030;Bengbu Medical College,School of Clinical Medicine,Bengbu,Anhui Province 233030;Department of Intensive Care Medicine,Lu'an Hospital Affiliated of Anhui Medical University,Lu'an,Anhui Province 237005,China)

机构地区：[1]蚌埠医学院检验医学院免疫学教研室,安徽蚌埠233030 [2]蚌埠医学院感染与免疫安徽省重点实验室,安徽蚌埠233030 [3]蚌埠医学院慢性疾病免疫学基础与临床安徽省重点实验室,安徽蚌埠233030 [4]蚌埠医学院检验医学院,安徽蚌埠233030 [5]蚌埠医学院临床医学院,安徽蚌埠233030 [6]安徽医科大学附属六安医院重症医学科,安徽六安237005

出　　处：《吉林医药学院学报》2024年第1期23-28,共6页Journal of Jilin Medical University

基　　金：安徽省自然科学基金青年项目(2008085QH410);蚌埠医学院自然科学研究项目(2020bypd009);安徽省大学生创新创业项目(S202010367101);蚌埠医学院大学生创新创业项目(bydc2022030)。

摘　　要：目的研究黄芪主要活性成分与目标蛋白EphA2的结合模式,并探讨药物分子与目标蛋白之间的相互作用机制。方法本研究使用Autodock4和Autodock vina两种不同的分子对接方法,对黄芪主要活性成分与EphA2蛋白的结合进行了分子对接研究。结果完成了黄芪主要活性成分阿拉伯糖、黄芪皂苷甲和毛蕊异黄酮苷与EphA2的分子对接,分析对接结果得到主要结合位点及残基。结论本研究为靶向EphA2蛋白的药物设计和进一步优化黄芪主要活性成分的结构提供了重要参考。Objective The binding mode of main active components of Astragalus and target protein EphA2 was studied,and the interac-tion mechanism between drug molecules and target protein was discussed.Methods In this study,two molecular docking methods,Autodock4 and Autodock vina,were used to study the binding mode of main active components of Astragalus with EphA2 protein.Re-sults The molecular docking of Astragalus'main active components arabinose,Astragalus saponin A and mullein isoflavone glycosides with EphA2 were completed.The main binding sites and residues were obtained by analyzing the docking results.Conclusion This study provides a valuable reference for drug design targeting EphA2 protein and further optimization of the structure of the main active ingredi-ents of Astragalus.

关 键 词：分子对接 氢键作用 药物设计 EPHA2 黄芪 gHgL 

分 类 号：R914.2[医药卫生—药物化学]