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Abstract：
Being biocompatible and biodegradable polymers, polysaccharides present a perspective material for drug delivery systems. This study aimed at unraveling the molecular details of interactions between rhamnogalacturonan I, brunched with galactan side chains, and RNase from Bacillus Intermedius, binase. FTIR- and NMR-spectroscopic analyses showed that binase interacts with side chains of the polysaccharide. In complexes with polysaccharide, the protein retains its native structure. The 2D-NMR techniques revealed eight protein residues responsive to polysaccharide binding. Further, computer simulations were carried out to provide the atomistic details of binase-polysaccharide complexes. Both blind and knowledge-based docking procedures elucidate the existence of epitopes on the binase surface with the preferential binding of galactan fragments. The refinement of these complexes by molecular dynamics simulations confirmed stable protein-polysaccharide interactions. The results of this study strengthen the knowledge on non-specific protein-carbohydrate interactions and outline the rhamnogalacturonan I as a possible matrix material for protein delivery systems.
摘要：
生物相容性和生物可降解的聚合物，多糖提供了药物递送系统的透视材料。这项研究旨在揭示鼠李糖半乳糖醛酸I之间相互作用的分子细节，带有半乳聚糖侧链，和中间芽孢杆菌的核糖核酸酶，Binase.FTIR和NMR光谱分析显示binase与多糖的侧链相互作用。在与多糖的复合物中，蛋白质保留其天然结构。2D-NMR技术揭示了8个响应于多糖结合的蛋白质残基。Further,进行了计算机模拟，以提供binase-多糖复合物的原子细节。盲和基于知识的对接程序都阐明了结合酶表面上表位的存在，并优先结合了半乳聚糖片段。通过分子动力学模拟对这些复合物的改进证实了稳定的蛋白质-多糖相互作用。这项研究的结果加强了对非特异性蛋白质-碳水化合物相互作用的认识，并概述了鼠李糖半乳糖醛酸I作为蛋白质递送系统的可能基质材料。
