首页|光谱法、量热法以及分子对接研究酸枣仁皂苷A与中心蛋白的作用

光谱法、量热法以及分子对接研究酸枣仁皂苷A与中心蛋白的作用

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目的 研究酸枣仁皂苷A(jujuboside A,JuA)与八肋游仆虫中心蛋白(Euplotes octocarinatus centrin,EoCen)的相互作用.方法 采用圆二色光谱(circular dichroism spectroscopy,CD)以及三维荧光光谱研究EoCen的构象变化;采用稳态荧光光谱与等温滴定量热法(isothermal titration calorimetry,ITC)研究JuA与EoCen作用的机制;分子对接技术模拟JuA与EoCen的结合位点.结果 JuA以摩尔比 1:1 结合于EoCen的C端(二者反应的结合常数约为105 L/mol,由ITC拟合结果可知,JuA与EoCen复合物的形成是放热的过程,熵变对自由能的贡献较小,主要由焓变驱动.EoCen与JuA结合后,构象发生变化,α-螺旋含量减少,酪氨酸残基的微环境变化,EoCen的C端不再结合蜂毒素.结论 JuA主要通过范德华力与EoCen结合,从而改变EoCen的构象,抑制其与靶蛋白的结合.
Study on the interaction between centrin and jujuboside A by spectroscopic methodologies,calorimetric and molecular docking
Objective To explore the interaction between jujuboside A(JuA)and Euplotes octocarinatus centrin(EoCen).Methods The conformational changes of EoCen were studied by circular dichroism spectroscopy(CD)and three-dimensional fluorescence spectroscopy.The interaction mechanism was studied by steady-state fluorescence spectroscopy and isothermal titration calorimetry(ITC).Molecular docking techniques simulated the binding sites of JuA and EoCen.Results Results indicated that JuA could form complex with the C-terminal domain of EoCen in molar ratio 1:1,and the conditional binding constant was 105 L/mol.The ITC fitting results showed that complex formation was an exothermic process,and the contribution of entropy changes to free energy was small,which was mainly driven by enthalpy change.Besides,the formation of EoCen-JuA complex resulted in a conformational change of protein.In more detail,the content of α-helix of protein decreased and microenvironmental of tyrosine residues changed.After binding to JuA,the C-terminal domain of EoCen could not bind to melittin.Conclusion JuA interacts with EoCen mainly by vander Waals force.Conformation of EoCen changes,thereby inhibiting the target peptide binding.

Euplotes octocarinatus centrinjujuboside Acircular dichroism spectroscopythree-dimensional fluorescence spectroscopysteady-state fluorescence spectroscopyisothermal titration calorimetrymolecular docking techniques

张文龙、胡颖媛、郭丽丽、裴科

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山西中医药大学中药与食品工程学院, 晋中 030619

八肋游仆虫中心蛋白 酸枣仁皂苷A 圆二色光谱 三维荧光光谱 稳态荧光光谱 等温滴定量热法 分子对接技术

山西省科技厅项目山西省科技厅项目山西中医药大学科研基金资助项目山西中医药大学科研基金资助项目

201901D2115322022030212123472022PY-TH-062020BK09

2024

食品安全质量检测学报
北京市电子产品质量检测中心 北京方略信息科技有限公司

食品安全质量检测学报

CSTPCD
影响因子：0.73
ISSN：2095-0381
年,卷(期)：2024.15(3)
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