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

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15 nm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。

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

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.