过渡金属离子增强组氨酸的亲水性
Enhanced water affinity of histidine by transition metal ions
摘要：
过渡金属离子广泛存在于生物环境中，对许多维持生命的生理过程至关重要。最近，过渡金属离子如Cu $^{2+}$、Zn $^{2+}$、Ni $^{2+}$已经显示出可以增加芳香族生物分子的溶解度。与Cu $^{2+}$相比，Zn $^{2+}$对色氨酸（Trp）等生物分子溶解度的增强作用较小。另一方面，Zn $^{2+}$在人血浆中具有较高的浓度，并且在过渡金属离子中最多地出现在蛋白质中，因此明确Zn $^{2+}$是否能够增强其它芳香族氨基酸的溶解性是非常重要的。在此，我们观察到芳香族氨基酸组氨酸（His）在ZnCl $_2$溶液中的溶解度大大增加。基于第一性原理计算，这种溶解度的增强归因于His和Zn $^{2+}$之间的阳离子- $π$相互作用。我们的研究结果对芳香族药物的生物利用度具有重要意义，并为了解Zn $^{2+}$的生理功能提供了新的见解。
英文摘要：
Transitional metal ions widely exist in biological environments and are crucial to many life-sustaining physiological processes. Recently, transition metal ion such as Cu$^{2+}$, Zn$^{2+}$, Ni$^{2+}$, have been shown can increase the solubilities of aromatic biomolecules. Comparing with Cu$^{2+}$, Zn$^{2+}$ shows less enhancement to the solubilities of biomolecules such as tryptophan (Trp). On the other hand, Zn$^{2+}$ has a higher concentration in human blood plasma and appears in protein the most among transition metal ions, clarifying whether Zn$^{2+}$ can enhance the solubilities of other aromatic amino acids is significantly important. Herein, we observed that the solubility of aromatic amino acid histidine (His) is greatly enhanced in ZnCl$_2$ solution. Based on first principle calculations, this enhancement of solubility is attributed to cation-$π$ interaction between His and Zn$^{2+}$. Our results here are of great importance for the bioavailability of aromatic drugs and provide new insights for the understanding of physiological functions of Zn$^{2+}$.
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