Department of Chemistry, King's College London, London, UK.
Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai, China.
Sci Rep. 2024 Nov 12;14(1):27726. doi: 10.1038/s41598-024-72662-y.
Optical monitoring of peptide binding to live cells is hampered by the abundance of naturally occurring fluorophores such as tryptophan. Unnatural amino acids incorporating synthetic fluorophores such as BODIPY overcome these optical limitations. A drawback to using fluorophores in lipid binding peptide design is their propensity to override other interactions, potentially causing the peptides to lose their binding selectivity. Here, the binding strength of a selection of peptides incorporating a variety of BODIPY derivatized amino acids has been studied via molecular dynamics simulations to quantify the impact of BODIPY incorporation on peptide-membrane binding behaviour.
光学监测肽与活细胞的结合受到色氨酸等天然荧光团的丰富度的阻碍。结合了合成荧光团（如 BODIPY）的非天然氨基酸克服了这些光学限制。在设计脂质结合肽时使用荧光团的一个缺点是它们有可能会覆盖其他相互作用，从而使肽失去结合选择性。在这里，通过分子动力学模拟研究了一系列结合了各种 BODIPY 衍生氨基酸的肽的结合强度，以量化 BODIPY 结合对肽-膜结合行为的影响。
