阿那白滞素与白细胞介素-1β的分子作用机制  

Molecular mechanism of interleukin-1βwith Anakinra

作　　者：齐梦月 张丽雷 张静晓 QI Meng-yue;ZHANG Li-lei;ZHANG Jing-xiao(College of Chemistry and Chemical Engineering,Luoyang Normal University,Luoyang 471934,China;College of Food and Drug,Luoyang Normal University,Luoyang 471934,China)

机构地区：[1]洛阳师范学院化学化工学院,河南洛阳471934 [2]洛阳师范学院食品与药品学院,河南洛阳471934

出　　处：《精细与专用化学品》2020年第9期38-41,共4页Fine and Specialty Chemicals

基　　金：河南省科技攻关计划项目(192102310439);河南省大学生创新创业训练计划项目(201910482027)。

摘　　要：阿那白滞素(Anakinra)是一类重要的白细胞介素-1β的抑制剂,对于治疗多种疾病引起的并发症具有重要作用。采用分子对接和分子动力学方法研究了Anakinra抑制白细胞介素-1β的分子作用机制。结果表明,Anakinra可由氢键作用结合于白细胞介素-1β的表面,它的结合使白细胞介素-1β的结构趋于稳定,从而抑制其生物活性。Anakinra的结合没有明显改变白细胞介素-1β的亲水性和疏水性,白细胞介素-1β内部氢键数目的改变是稳定性发生改变的主要原因。Anakinra is an essential inhibitor of interleukin-1β,which plays a vital role in treating complications caused by a variety of diseases.Molecular docking and molecular dynamics methods were used to study the molecular mechanism of Anakinra inhibiting interleukin-1β.The results showed that Anakinra bound to the surface of interleukin-1βdue to hydrogen bonding,and its binding made the structure of interleukin-1βtend to be stable,thus inhibiting its biological activity.The binding of Anakinra did not significantly change the hydrophilicity and hydrophobicity of interleukin-1β,and the change of the number of hydrogen bonds in interleukin-1βwas the main reason for the change of stability.

关 键 词：ANAKINRA 白细胞介素-1Β 分子对接 分子动力学 

分 类 号：TQ460.1[化学工程—制药化工]