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首页> 外文期刊>International Journal of Molecular Sciences >Conformational Ensembles Explored Dynamically from Disordered Peptides Targeting Chemokine Receptor CXCR4
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Conformational Ensembles Explored Dynamically from Disordered Peptides Targeting Chemokine Receptor CXCR4

机译：从靶向趋化因子受体CXCR4的无序肽动态探索构象合奏。

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This work reports on the design and the synthesis of two short linear peptides both containing a few amino acids with disorder propensity and an allylic ester group at the C-terminal end. Their structural properties were firstly analyzed by means of experimental techniques in solution such as CD and NMR methods that highlighted peptide flexibility. These results were further confirmed by MD simulations that demonstrated the ability of the peptides to assume conformational ensembles. They revealed a network of transient and dynamic H-bonds and interactions with water molecules. Binding assays with a well-known drug-target, i.e., the CXCR4 receptor, were also carried out in an attempt to verify their biological function and the possibility to use the assays to develop new specific targets for CXCR4. Moreover, our data indicate that these peptides represent useful tools for molecular recognition processes in which a flexible conformation is required in order to obtain an interaction with a specific target.
机译：这项工作报道了两种短线性肽的设计和合成，这两种短线性肽均包含一些具有无序倾向的氨基酸和一个C末端的烯丙基酯基。首先通过在溶液中的实验技术（例如CD和NMR方法）分析了它们的结构特性，突出了肽的柔韧性。通过MD模拟进一步证实了这些结果，所述MD模拟证明了肽采取构象集合的能力。他们揭示了瞬态和动态氢键以及与水分子相互作用的网络。还进行了与熟知的药物靶标即CXCR4受体的结合测定，以试图验证其生物学功能以及使用该测定法开发针对CXCR4的新特异性靶标的可能性。此外，我们的数据表明这些肽代表了分子识别过程的有用工具，其中需要灵活的构象才能获得与特定靶标的相互作用。

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