分子对接结合荧光光谱法探究3种类胡萝卜素与HSA的相互作用

Exploring the Interaction between Three Carotenes and HSA by Molecular Docking and Fluorescence Spectroscopy

为探究类胡萝卜素与HSA相互作用的影响,采用荧光光谱法,同步和三维荧光光谱法研究叶黄素(LUT)、β-胡萝卜素(β-CA)、番茄红素(LYC)对HSA的荧光猝灭作用,计算相关信息。采用位点Marker试验和分子对接分析结合位点。结果表明,LUT、β-CA、LYC对HSA荧光全都产生猝灭作用,其中β-CA对HSA的猝灭率最高;LUT、β-CA、LYC与HSA的结合常数在104~106 L/mol数量级,β-CA与HSA的结合能力最强;热力学参数表明LUT、β-CA、LYC与HSA均主要通过疏水相互作用力结合;同步和三维荧光表明LUT、β-CA、LYC与HSA的相互作用能够影响HSA的空间构象;位点Marker试验和分子对接发现,LUT、β-CA、LYC与HSA的结合位点均位于Sudlow's site I附近。研究表明,3种类胡萝卜素均能与HSA结合,这对类胡萝卜素活性的开发利用、靶向递送具有重要意义。

To elucidate the interaction between carotenoids and human serum albumin(HSA)will provide theoretical basis for the development and utilization of active ingredients and the design and delivery of new drugs.In order to explore the interaction between carotenoids and HSA,fluorescence quenching effects of lutein(LUT),β-carotene(β-CA),lycopene(LYC)on HSA were analyzed by fluorescence spectroscopy,synchronous fluorescence spectroscopy and three-dimensional fluorescence spectroscopy.Finally,the binding site was determined by site Marker experiment and molecular docking.The results showed that LUT,β-CA,LYC could quench the endogenous fluorescence of HSA,andβ-CA had the highest fluorescence quenching rate for HSA.The binding constant of LUT,β-CA,LYC to HSA was in the order of 104-106 L/mol,and the binding ability ofβ-CA to HSA was the strongest.Thermodynamic parameters showed that LUT,β-CA,LYC and HSA bind mainly through hydrophobic interaction.Synchronization and three-dimensional fluorescence showed that the interaction between LUT,β-CA,LYC and HSA could change the spatial conformation of HSA.Marker assay and molecular docking technique showed that LUT,β-CA,LYC was bound near Sudlow's site I of HSA.The experimental results showed that all three carotenoids could bind to HSA,which would be of great significance for the development,utilization and targeted delivery of carotenoid activity.