De Biasi Federico, Mascitti Beatrice Bernadette, Kupče Ēriks, Rastrelli Federico
Department of Chemical Sciences, Università degli Studi di Padova, via Marzolo 1, 35131 Padova, Italy.
Bruker UK Ltd, Banner Lane, Coventry CV4 9GH, UK.
J Magn Reson. 2022 May;338:107190. doi: 10.1016/j.jmr.2022.107190. Epub 2022 Mar 4.
In the study of small molecule ligands and candidate macromolecular targets, water spins in long-lived association with macromolecules (proteins or nanoparticles) constitute a remarkable source of magnetization that can be exploited to reveal ligand-target binding. In this work we show how the selective saturation of water spins complemented with adiabatic off-resonance spin-locks can remove the NOE contribution of bulk water in the final difference spectrum, leading to uniformly enhanced signals that reveal weak ligand-target interactions.
在小分子配体和候选大分子靶点的研究中，与大分子（蛋白质或纳米颗粒）长期缔合的水质子自旋构成了一个显著的磁化源，可用于揭示配体-靶点结合。在这项工作中，我们展示了水质子自旋的选择性饱和与绝热偏共振自旋锁定相结合，如何能够在最终的差分谱中消除大量水的NOE贡献，从而产生均匀增强的信号，揭示弱配体-靶点相互作用。
