Abstract：
Ferulic acid ethyl ester (FAEE) is an essential raw material for the formulation of drugs for cardiovascular and cerebrovascular diseases and leukopenia. It is also used as a fixed aroma agent for food production due to its high pharmacological activity. In this study, the interaction of FAEE with Human serum albumin (HSA) and Lysozyme (LZM) was characterized by multi-spectrum and molecular dynamics simulations at four different temperatures. Additionally, the quenching mechanism of FAEE-HSA and FAEE-LZM were explored. Meanwhile, the binding constants, binding sites, thermodynamic parameters, molecular dynamics, molecular docking binding energy, and the influence of metal ions in the system were evaluated. The results of Synchronous fluorescence spectroscopy, UV-vis spectroscopy, CD, three-dimensional fluorescence spectrum, and resonance light scattering showed that the microenvironment of HSA and LZM and the protein conformation changed in the presence of FAEE. Furthermore, the effects of some common metal ions on the binding constants of FAEE-HSA and FAEE-LZM were investigated. Overall, the experimental results provide a theoretical basis for promoting the application of FAEE in the cosmetics, food, and pharmaceutical industries and significant guidance for food safety, drug design, and development.
摘要：
阿魏酸乙酯（FAEE）是心脑血管疾病和白细胞减少症药物的重要原料。由于其高药理活性，它也被用作食品生产的固定香味剂。在这项研究中,在4种不同温度下，通过多光谱和分子动力学模拟表征了FAEE与人血清白蛋白（HSA）和溶菌酶（LZM）的相互作用。此外,探讨了FAEE-HSA和FAEE-LZM的猝灭机理。同时,结合常数，结合位点，热力学参数,分子动力学,分子对接结合能，并对系统中金属离子的影响进行了评价。同步荧光光谱的结果,紫外-可见光谱，CD,三维荧光光谱,和共振光散射表明，在FAEE的存在下，HSA和LZM的微环境和蛋白质构象发生了变化。此外，研究了一些常见金属离子对FAEE-HSA和FAEE-LZM结合常数的影响。总的来说,实验结果为促进FAEE在化妆品中的应用提供了理论依据,食物,和制药行业以及对食品安全的重要指导，药物设计,和发展。
