Hydrotropic Solubilization of Sparingly Soluble Riboflavin Drug Molecule in Aqueous Nicotinamide Solution,The Journal of Physical Chemistry B

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Hydrotropic Solubilization of Sparingly Soluble Riboflavin Drug Molecule in Aqueous Nicotinamide Solution
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-09-07 00:00:00 , DOI: 10.1021/acs.jpcb.7b05774
Shubhadip Das ₁ , Sandip Paul ₁

Affiliation

We study the effect of hydrotrope nicotinamide on the solubilization of sparingly soluble riboflavin drug molecule. Nicotinamide molecules self-associate through stacking of their pyridine rings, and they also form complexes with riboflavin molecules. Water molecules only prefer to stay at the periphery of the riboflavin molecules, and they are replaced by the hydrotrope molecules with increasing concentration of the solution. The analyses of orientation distributions and distance measurements reveal that the riboflavin and nicotinamide molecules form 1:2 sandwich complexes. It is demonstrated that the self-aggregation of nicotinamide and the complexation between riboflavin and nicotinamide does not have much influence on the number of water–water average hydrogen bonds but they influence the riboflavin–water, nicotinamide–water, riboflavin–riboflavin, riboflavin–nicotinamide, and nicotinamide–nicotinamide hydrogen bonds. Favorable van der Waals interaction energy between riboflavin and nicotinamide plays an important role in the 1:1 or 1:2 complex formation between drug and hydrotrope molecules. The electrostatic energy component of drug and hydrotrope interaction also contributes to the solubilization process. The negative Flory–Huggins interaction parameter value suggests the favorable interactions between the hydrotrope and drug molecules.

中文翻译：

烟酰胺水溶液中微溶性核黄素药物分子的增溶

我们研究了水溶助长剂烟酰胺对难溶性核黄素药物分子的增溶作用。烟酰胺分子通过吡啶环的堆积而自缔合，并且还与核黄素分子形成复合物。水分子只喜欢停留在核黄素分子的外围，随着溶液浓度的增加，它们被水溶助长剂取代。取向分布和距离测量的分析表明，核黄素和烟酰胺分子形成1：2三明治复合物。结果表明，烟酰胺的自我聚集以及核黄素和烟酰胺之间的络合对水-水平均氢键的数量没有太大影响，但会影响核黄素-水，烟酰胺-水，核黄素-核黄素，核黄素-烟酰胺和烟酰胺-烟酰胺氢键。核黄素和烟酰胺之间有利的范德华相互作用能在药物和水溶助长剂分子之间以1：1或1：2的形式形成络合物中起重要作用。药物和水溶助长剂相互作用的静电能成分也有助于溶解过程。Flory-Huggins相互作用参数值为负值，表明水溶助长剂与药物分子之间存在良好的相互作用。药物和水溶助长剂相互作用的静电能成分也有助于溶解过程。Flory-Huggins相互作用参数值为负值，表明水溶助长剂与药物分子之间存在良好的相互作用。药物和水溶助长剂相互作用的静电能成分也有助于溶解过程。Flory-Huggins相互作用参数值为负值，表明水溶助长剂与药物分子之间存在良好的相互作用。

更新日期：2017-09-07

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