Ionic liquids (ILs) over the years, have been maneuvered in aiding the dissolution of poorly soluble drugs, boosting their permeation and delivery to the target areas through the physiological barrier. Herein, the solubility of a simple anti-carcinogenic and anti-thyroid drug 2-thiouracil (TU), with poor solubility in water as well as common organic solvents was explored by employing a biocompatible IL - Choline picolinate ([Ch][Pic]). With field-emission scanning-electron-microscope, NMR and molecular-dynamics (MD) simulation studies, we unleashed the solubility mechanism and dynamics of TU in water and in aqueous IL solution. The solubility of TU in the IL was enhanced by 100 times than that of water. Electron microscopy showed time-dependent nano- and microscale self-organization morphology during the solvation process. NMR and MD simulation revealed a tug of war between TU and water to interact with IL, and hydrogen bonding is the prominent interaction for the enhanced solubility. The present results are encouraging and can be extended to other thio-derivatives of nucleobases that are useful for biochemical and pharmaceutical applications.

多年来，人们一直在利用离子液体（ILs）来帮助溶解性差的药物，以增强其渗透性并通过生理屏障传递到目标区域。本文中，通过使用生物相容的IL-吡啶甲酸吡啶啉（[Ch] [Pic]），探索了一种简单的抗癌和抗甲状腺药物2-硫尿嘧啶（TU）在水中以及常见有机溶剂中的溶解度较差的溶解度）。通过场发射扫描电子显微镜，NMR和分子动力学（MD）模拟研究，我们揭示了TU在水和IL水溶液中的溶解机理和动力学。TU在IL中的溶解度比水高100倍。电子显微镜显示在溶剂化过程中随时间变化的纳米和微米自组织形态。NMR和MD模拟显示TU和水之间的拔河与IL相互作用，而氢键是提高溶解度的主要相互作用。目前的结果令人鼓舞，并且可以扩展到可用于生化和制药应用的核碱基的其他硫代衍生物。