Pan Zhiying, Cao Xiaoyu, Ke Wenyu, Wang Jingyu, Wang Yan, Du Shichao, Xue Fumin
School of Pharmaceutical Sciences (Shandong Analysis and Test Center), Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, P. R. China.
ACS Omega. 2024 Jun 25;9(27):29928-29938. doi: 10.1021/acsomega.4c04625. eCollection 2024 Jul 9.
The effect of surfactant, polymer, and tailor-made additives on the crystallization of γ-aminobutyric acid (GABA) was studied in this work. Cooling crystallization of GABA in water yielded plate-like crystals. In the presence of sodium stearate, polyhedral block-like crystals of GABA were obtained. Hydroxyethyl cellulose (HEC) led to rod-like crystals, in which the morphology was associated with additive concentrations. Six kinds of amino acids were used as tailor-made additives, and they exhibit different influences on crystal shape and size. The induction time of GABA was determined in the absence and presence of additives. The results showed that sodium stearate promoted nucleation, while HEC, l-Lysine, l-histidine, and l-tyrosine inhibited nucleation. Crystal face indexing, Hirshfeld surface analysis, and molecular dynamics (MD) simulation in aqueous solution-crystal systems were carried out to investigate the affecting factors of different crystal faces. The polymer additive was selected as an example during MD simulation to calculate intermolecular interactions between the crystal face and solvent or additive. The effect of the additive on the mobility of the solute in solution was also evaluated by mean-square displacement. The additive offers an effective approach for changing crystal morphology and particle size and adapting it to different production requirements.
本研究考察了表面活性剂、聚合物和特制添加剂对γ-氨基丁酸（GABA）结晶的影响。GABA在水中冷却结晶得到片状晶体。在硬脂酸钠存在下，得到了GABA的多面体块状晶体。羟乙基纤维素（HEC）导致生成棒状晶体，其形态与添加剂浓度有关。使用六种氨基酸作为特制添加剂，它们对晶体形状和尺寸表现出不同的影响。测定了有无添加剂时GABA的诱导时间。结果表明，硬脂酸钠促进成核，而HEC、L-赖氨酸、L-组氨酸和L-酪氨酸抑制成核。对水溶液-晶体体系进行晶面指数标定、 Hirshfeld表面分析和分子动力学（MD）模拟，以研究不同晶面的影响因素。在MD模拟过程中，以聚合物添加剂为例，计算晶面与溶剂或添加剂之间的分子间相互作用。还通过均方位移评估添加剂对溶液中溶质迁移率的影响。添加剂为改变晶体形态和粒径并使其适应不同生产要求提供了一种有效方法。
