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首页> 外文OA文献 >Mallard Blue binding to heparin, its SDS micelle-driven de-complexation, and interaction with human serum albumin: A combined experimental/modeling investigation
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Mallard Blue binding to heparin, its SDS micelle-driven de-complexation, and interaction with human serum albumin: A combined experimental/modeling investigation

机译：野鸭蓝结合肝素，其SDS胶束驱动的去络合，以及与人血清白蛋白的相互作用：一种综合实验/建模调查

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Heparin is a sulfated glycan widely used as anticoagulant in medicine. Mallard Blue (MalB), a small cationic dye developed in our laboratories, is able to detect heparin in serum and plasma in a dose-response manner, with performance superior to its direct competitors. However, many aspects of MalB/heparin binding still remain to be explored which, once solved, may foster the clinical use of MalB. Among these, the characterization of the energetics that drives the MalB/heparin binding process, the competition for MalB binding by other polyanions (e.g., negatively-charged surfactant micelles), and the interaction of MalB with serum proteins are of particular interest. This work fills this gap by means of a combination of experimental investigations (UV-visible spectroscopy and isothermal titration calorimetry), and computational approaches based on molecular dynamics (MD) simulation techniques. In combination, the results obtained show that MalB efficiently binds to both heparin and SDS, with the binding being enthalpic in nature; yet, SDS is able to extract MalB from its complex with heparin when the surfactant is in its self-assembled form, the driving force underlying SDS-induced MalB/heparin de-complexation being entropic in nature as the two enthalpies of binding effectively cancel each other out. Once bound to SDS, the dye remains electrostatically bound to the micellar surface and does not penetrate the micelle palisade layer, as verified by steered molecular dynamics/umbrella sampling simulations. Finally, the affinity of MalB for human serum albumin (HSA), the most abundant plasma protein, is found to be lower than that for heparin, confirming the ability of the dye to work in complex physiological environments.
机译：肝素是一种硫酸化甘草，广泛用作医学中的抗凝血剂。野鸭蓝（马尔巴）是我们实验室中发育的小阳离子染料，能够以剂量反应方式检测血清和血浆中的肝素，性能优于其直接竞争对手。然而，仍然解决了马尔勃/肝素结合的许多方面，曾经解决的，曾经解决，可以促进MALB的临床使用。其中，驱动马尔勃/肝素结合过程的能量学的表征，其他聚烷基（例如，带负电荷的表面活性剂胶束的马尔布结合的竞争以及MALB与血清蛋白的相互作用特别感兴趣。该工作通过实验研究（UV可见光谱和等温滴定热量）的组合来填充这种差距，以及基于分子动力学（MD）仿真技术的计算方法。组合，得到的结果表明，马尔勃有效地与肝素和SDS结合，其具有焓本性焓;然而，当表面活性剂处于其自组装形式时，SDS能够从其复合物中提取马尔，其潜在的SDS诱导的MALB /肝素脱络合物的驱动力本质上是有效取消的两个焓其他。一旦与SDS结合，染料就会保持静电结合到胶束表面，并且不穿透胶质胶囊层，如通过转向分子动力学/伞采样模拟验证的。最后，发现人类血清白蛋白（HSA），最丰富的血浆蛋白质的亲和力低于肝素，确认染料在复杂的生理环境中工作的能力。

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