Thermodynamics and solvent linkage of macromolecule-ligand interactions.
Thermodynamics and solvent linkage of macromolecule-ligand interactions.
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DOI：
10.1016/j.ymeth.2014.11.009
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发表时间：
2015-04
期刊：
影响因子：
4.8
通讯作者：
Howell, Elizabeth E.
中科院分区：
文献类型：
--
作者：
Duff, Michael R., Jr.;Howell, Elizabeth E.
关键词：
绑定包括两个步骤：解除绑定和关联绑定。虽然水无处不在，而且浓度很高，但它通常被忽视。在体外实验中，通常使用无限稀释条件，而在体内，由于细胞环境中存在高浓度分子，水的浓度降低。这篇综述讨论了等温滴定量热法的方法，解决了水在结合中的作用。例如，使用D2O可以评估溶剂重组对焓分量的贡献。此外，添加渗透剂将降低溶液的水活度，并允许确定对Ka的影响。在大多数情况下，在渗透物的存在下，结合变得更紧密，因为与结合相关的脱溶惩罚被最小化。在其他情况下，渗透物更倾向于与配体或蛋白质相互作用，如果它们的去除比排水更难，那么结合就会减弱。这些复杂的层可以通过ln（Ka）与渗透压图的不同斜率和渗透物存在时的差示扫描量热法来识别。
Binding involves two steps, desolvation and association. While water is ubiquitous and occurs at high concentration, it is typically ignored. In vitro experiments typically use infinite dilution conditions, while in vivo, the concentration of water is decreased due to the presence of high concentrations of molecules in the cellular milieu. This review discusses isothermal titration calorimetry approaches that address the role of water in binding. For example, use of D2O allows the contribution of solvent reorganization to the enthalpy component to be assessed. Further, the addition of osmolytes will decrease the water activity of a solution and allow effects on Ka to be determined. In most cases, binding becomes tighter in the presence of osmolytes as the desolvation penalty associated with binding is minimized. In other cases, the osmolytes prefer to interact with the ligand or protein, and if their removal is more difficult than shedding water, then binding can be weakened. These complicating layers can be discerned by different slopes in ln(Ka) vs osmolality plots and by differential scanning calorimetry in the presence of the osmolyte.
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