Designing foldamer-foldamer interactions in solution: the roles of helix length and terminus functionality in promoting the self-association of aminoisobutyric acid oligomers.
Designing foldamer-foldamer interactions in solution: the roles of helix length and terminus functionality in promoting the self-association of aminoisobutyric acid oligomers.
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设计溶液中折叠体-折叠体相互作用：螺旋长度和末端功能在促进氨基异丁酸低聚物自缔合中的作用。
DOI：
10.1002/chem.201403626
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
Pike SJ
中科院分区：
文献类型：
--
作者：
Pike SJ
抗生素肽的生物活性与其聚集能力有关，但聚集的结构-活性关系尚未得到很好的理解。在此，我们报告了一类合成的螺旋低聚物（折叠体）的氨基异丁酸（Aib）残基组成的，它模仿的折叠行为的肽。使用NMR光谱分析来定量溶液中的二聚常数，其显示N末端处的氢键供体比C末端处的类似修饰更有效地促进聚集。肽链的延长也有利于聚集。溶液中的聚集体的几何形状进行了研究，通过滴定与[D 6]DMSO和2D NOE NMR光谱，这使得最参与分子间氢键在溶液中的NH质子被确定。两种低聚物的X射线晶体学研究允许比较固态和溶液中的分子间和分子内氢键相互作用，并进一步了解折叠体-折叠体相互作用的几何结构。这些基于溶液和固态的研究表明，聚集的优选几何形状是通过相邻Aib寡聚体的N和C末端之间的头-尾相互作用。
The biological activity of antibiotic peptaibols has been linked to their ability to aggregate, but the structure–activity relationship for aggregation is not well understood. Herein, we report a systematic study of a class of synthetic helical oligomer (foldamer) composed of aminoisobutyric acid (Aib) residues, which mimic the folding behavior of peptaibols. NMR spectroscopic analysis was used to quantify the dimerization constants in solution, which showed hydrogen‐bond donors at the N terminus promoted aggregation more effectively than similar modifications at the C terminus. Elongation of the peptide chain also favored aggregation. The geometry of aggregation in solution was investigated by means of titrations with [D6]DMSO and 2D NOE NMR spectroscopy, which allowed the NH protons most involved in intermolecular hydrogen bonds in solution to be identified. X‐ray crystallography studies of two oligomers allowed a comparison of the inter‐ and intramolecular hydrogen‐bonding interactions in the solid state and in solution and gave further insight into the geometry of foldamer–foldamer interactions. These solution‐based and solid‐state studies indicated that the preferred geometry for aggregation is through head‐to‐tail interactions between the N and C termini of adjacent Aib oligomers.
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