利用光谱法和分子对接技术研究4-乙基-2-甲氧基苯酚与人血清白蛋白之间的相互作用

The Interaction between 4-Ethyl-2-Methoxyphenol and Human Serum Albumin Studied by Spectroscopic and Molecular Docking Techniques

4-乙基-2-甲氧基苯酚是一种被广泛应用的食品添加剂,但它也具有一定的毒性,为了探究4-乙基-2-甲氧基苯酚对人体的影响,将多种光谱技术与分子模拟等技术结合起来对4-乙基-2-甲氧基苯酚与人血清白蛋白Human Serum Albumin(HSA)之间的相互作用进行了较全面的研究。紫外吸收光谱的结果说明,4-乙基-2-甲氧基苯酚与人血清白蛋白之间形成了新的复合物。荧光光谱的结果说明了4-乙基-2-甲氧基苯酚的存在,可以增加人血清白蛋白的荧光强度。通过15nm的同步荧光光谱同时结合荧光增强效应方程可以计算出4-乙基-2-甲氧基苯酚与人血清白蛋白之间的结合常数,且它们之间的结合常数随着温度的升高而减小。热力学参数表明,4-乙基-2-甲氧基苯酚主要靠氢键和疏水作用力与人血清白蛋白结合在一起。同步荧光光谱、三维荧光光谱和圆二色光谱的结果说明人血清白蛋白的构象会随着4-乙基-2-甲氧基苯酚的作用而发生一定的变化。分子对接得到结果说明4-乙基-2-甲氧基苯酚键合在人血清白蛋白的IB区域。

4-Ethyl-2-methoxyphenol is a widely used food additive,but it also has toxicity.In order to investigate the effect of 4-Ethyl-2-methoxyphenol on the body,the interaction between 4-Ethyl-2-methoxyphenol and human serum albumin（HSA）was studied by combining a variety of spectroscopic techniques and molecular simulation techniques in this paper.UV absorption spectra results indicated that 4-Ethyl-2-methoxyphenol formed a new complex with human serum albumin.In addition,the fluorescence spectra results showed that the presence of 4-Ethyl-2-methoxyphenol can enhance the fluorescence intensity of HSA.15 nm synchronous fluorescence and fluorescence enhancement effect equations can be used to calculate the binding constants between 4-Ethyl-2-methoxyphenol and HSA,and their binding constants decreased with the increasing of temperature.Thermodynamic parameters showed that 4-Ethyl-2-methoxyphenol was mainly bonded with HSA by hydrogen bonding and hydrophobic interaction.Moreover,synchronous fluorescence,three-dimensional fluorescence and circular spectra revealed that 4-Ethyl-2-methoxyphenol modified the conformation of HSA.The molecular docking technique demonstrated that 4-Ethyl-2-methoxyphenol was bonded in the IB hydrophobic region of HSA.