Department of Chemistry-Physics, University of Québec at Trois-Rivières, C. P. 500, TR, Quebec, Canada G9A 5H7.
Department of Chemistry-Physics, University of Québec at Trois-Rivières, C. P. 500, TR, Quebec, Canada G9A 5H7.
Colloids Surf B Biointerfaces. 2015 Jun 1;130:141-8. doi: 10.1016/j.colsurfb.2015.03.045. Epub 2015 Mar 28.
We investigated the interaction between polyethylene (glycol) (PEG) and human (HSA) and bovine serum albumin (BSA) in aqueous solution, using multiple spectroscopic methods and molecular modeling. The two important polymer characteristics, size and PEG hydrophobic end-group are studied in order to determine the effect of each one on PEG-protein interaction. The bindings of PEG and mPEG-anthracene with serum albumins occur via hydrophobic and H-bonding contacts with the binding affinity PEG-6000>mPEG-anthracene>PEG-3000 for BSA and EG-6000>PEG-3000>mPEG-anthracene for HSA. Modeling showed different protein binding sites are involved in PEG-BSA and PEG-HSA complexes. Several H-bonding systems between PEG and different amino acids are stabilizing polymer-protein complexes. The free binding energies of -6.48 (PEG-BSA) and -6.36 kcal/mol (PEG-HSA) showed that the interaction process is spontaneous at room temperature. Minor alterations of protein alpha-helix and beta-sheet structures were observed upon PEG complexation.
我们使用多种光谱方法和分子建模研究了聚乙二醇（PEG）和人血清白蛋白（HSA）和牛血清白蛋白（BSA）在水溶液中的相互作用。研究了两个重要的聚合物特性，即大小和 PEG 疏水性末端基团，以确定它们各自对 PEG-蛋白相互作用的影响。PEG 和 mPEG-蒽与血清白蛋白的结合是通过疏水和氢键相互作用发生的，对于 BSA，结合亲和力为 PEG-6000>mPEG-蒽>PEG-3000，对于 HSA，结合亲和力为 EG-6000>PEG-3000>mPEG-蒽。建模表明，PEG-BSA 和 PEG-HSA 复合物涉及不同的蛋白质结合位点。PEG 与不同氨基酸之间的几个氢键系统稳定了聚合物-蛋白质复合物。-6.48（PEG-BSA）和-6.36 kcal/mol（PEG-HSA）的自由结合能表明，在室温下，该相互作用过程是自发的。在 PEG 络合时观察到蛋白质α-螺旋和β-折叠结构的微小变化。
