Department of Physics and Engineering Environmental Protection, Northern (Arctic) Federal University, 163001 Arkhangelsk, Russia.
G.A. Krestov Institute of Solution Chemistry RAS, 153045 Ivanovo, Russia.
Molecules. 2022 May 23;27(10):3350. doi: 10.3390/molecules27103350.
Self-assembly of organic ions in aqueous solutions is a hot topic at the present time, and substances that are well-soluble in water are usually studied. In this work, aqueous solutions of sodium diclofenac are investigated, which, like most medicinal compounds, is poorly soluble in water. Classical MD modeling of an aqueous solution of diclofenac sodium showed equilibrium between the hydrated anion and the hydrated dimer of the diclofenac anion. The assignment and interpretation of the bands in the UV, NIR, and IR spectra are based on DFT calculations in the discrete-continuum approximation. It has been shown that the combined use of spectroscopic methods in various frequency ranges with classical MD simulations and DFT calculations provides valuable information on the association processes of medical compounds in aqueous solutions. Additionally, such a combined application of experimental and calculation methods allowed us to put forward a hypothesis about the mechanism of the effect of diclofenac sodium in high dilutions on a solution of diclofenac sodium.
有机离子在水溶液中的自组装是当前的热门话题，通常研究的是在水中具有良好溶解性的物质。在这项工作中，研究了水溶性差的二氯芬酸钠在水溶液中的情况。像大多数药用化合物一样，二氯芬酸钠在水中的溶解度也很差。对二氯芬酸钠水溶液的经典 MD 建模表明，水合阴离子和二氯芬酸钠阴离子的水合二聚体之间存在平衡。在离散连续近似下进行 DFT 计算，对 UV、NIR 和 IR 光谱中的谱带进行了归属和解释。结果表明，将各种频率范围内的光谱方法与经典 MD 模拟和 DFT 计算相结合，为研究药用化合物在水溶液中的缔合过程提供了有价值的信息。此外，这种实验和计算方法的联合应用使我们能够提出一个关于二氯芬酸钠在高稀释度下对二氯芬酸钠溶液作用机制的假设。
