摘要
连翘脂苷A(forsythiaside A,FTA)是连翘的主要活性成分,对阿尔茨海默症有一定的疗效。运用荧光竞争结合实验、分子对接、分子动力学模拟和丙氨酸突变扫描等方法分析了连翘脂苷A对乙酰胆碱酯酶(acetylcholinesterase,AChE)的抑制作用和结合模式。结果显示:连翘脂苷A对AChE有一定抑制作用IC_(50)值为1.11×10^(-7)mol/L,解离常数Ki值为5.5×10^(-8)mol/L,连翘脂苷A经由H键作用结合于AChE的CAS区,两者结合自由能为-98.20 kJ/mol,静电作用力是结合的主要驱动力,Ser200,Phe120和Ser205为两者结合的关键氨基酸。
Forsythiaside A,as the main active ingredient of Lianqiao(Forsythia suspensa),has certain curative effects on Alzheimer’s disease.In this study,the inhibitory effect and binding mode between forsythiaside A and acetylcholinesterase(AChE)were investigated by using fluorescence competitive binding assay,molecular dynamics simulation and alanine scanning mutagenesis experiment methods,respectively.Forsythin a had a certain inhibitory effect on AChE,and the IC_(50)value was 1.11×10^(-7)mol/L,the dissociation constant Ki value was 5.5×10^(-8)mol/L.Forsythin A is bound to the CAS region of AChE through H-bond,and the binding free energy was-98.20 kJ/mol.The electrostatic force was the main driving force for the binding,and ser200,phe120 and ser205 were the key amino acids for the binding.
作者
邓培渊
袁伟
陈龙欣
杨莹莹
DENG Peiyuan;YUAN Wei;CHEN Longxin;YANG Yingying(Zhengzhou Biological Species Resource Research Key Laboratory,Zhengzhou Normal University,Zhengzhou 450044,Henan,China;Institute of Environmental and Municipal Engineering,North China University of Water Resources and Electric Power,Zhengzhou 450045,Henan,China)
出处
《中华中医药学刊》
CAS
北大核心
2022年第3期178-181,272,共5页
Chinese Archives of Traditional Chinese Medicine
基金
国家自然科学基金(32071447)
河南省重点推广与研发项目(212102110462)
关键词
连翘脂苷A
乙酰胆碱酯酶
荧光竞争结合实验
分子动力学
丙氨酸突变扫描
forsythiaside A
acetylcholinesterase
fluorescence competitive binding assay
molecular dynamics
alanine scanning mutagenesis
作者简介
邓培渊(1981-),男,河南登封人,讲师,博士,研究方向:生物信息学与中药药理;通讯作者:杨莹莹(1981-),女,河南郑州人,副教授,博士,研究方向:药用植物资源的开发与应用。E-mail:275722588@qq.com。
