基于分子对接方法的青藤碱对TLR4受体的分子作用机制研究  

Study on Molecular Mechanism of Sinomenine to TLR4 Based on Molecular Docking

作　　者：李秋霞[1] 高永翔[1] Li Qiuxia;Gao Yongxiang(Chengdu University of Traditional Chinese Medicine,chegndu,610000,China)

机构地区：[1]成都中医药大学,四川成都610000

出　　处：《成都中医药大学学报》2018年第4期1-2,36,129,共4页Journal of Chengdu University of Traditional Chinese Medicine

基　　金：国家自然科学基金(81173627);教育部博士点基金(20105132110001)

摘　　要：目的:研究青藤碱对TLR4的分子作用机制。方法:通过分子对接技术对青藤碱与TLR4-MD-2复合体间的相互作用进行研究。结果:TLR4-MD-2识别脂多糖的空腔主要为疏水区域,空腔较大,可以容纳3个青藤碱分子,它们均可稳定结合在疏水空腔内,通过构型互补的方式占据空腔。其中青藤碱与MD-2的活性位点残基Val48、Ile52、Leu61、Phe76、Ile94、Tyr102、Ile117、Phe151、Ile153形成较强的疏水作用;第三次对接的青藤碱与Tyr102形成氢键作用,氢键长度为2. 80?。结论:青藤碱能够通过疏水作用和氢键作用结合TLR4-MD-2复合体,从而影响TLR4对脂多糖的识别。Objective:Research on the molecular mechanism of sinomenine to TLR4.Methods:The mechanism of interaction between sinomenine and TLR4-MD-2 complex was studied by docking.Results:TLR4-MD-2 has a large hydrophobic cavity,which can hold three sinomenine molecules.Besides the main hydrophobic interaction between sinomenine and TLR4-MD-2,a hydrogen bond was found between the third simonenine molecule and Tyr102 of TLR4-MD-2.Conclusion:Sinomenine can bind TLR4 by hydrophobic and hydrogen bongding,which affects the recognition of TLR4 to PAMPs.

关 键 词：青藤碱 类风湿性关节炎 TLR4 MD-2 脂多糖 分子对接 

分 类 号：R285[医药卫生—中药学] R285.5[医药卫生—中医学]