纯和共结晶的基酸的低频拉曼光谱
Catherine S Wallace1, Margaret P Davis1, Timothy M Korter1
1Department of Chemistry, Syracuse University, 1-133 Center for Science and Technology, Syracuse, NY 13244-4100, USA.
Pharmaceutics
|July 29, 2023
概括
协结晶通过创建稳定的二进制协结晶来增强制药溶解性. 了解分子间力量指导着新药配方的设计,以改善性质.
科学领域:
- 制药科学 制药科学
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
背景情况:
- 同结晶是一种提高固态药物的水溶性和物理性质的策略.
- 了解分子力和包装对于设计有效的共晶体至关重要.
研究的目的:
- 为了研究基酸 (MPA) 的晶格振动及其与2.2'-二二胺 (DPDA) 的共晶.
- 阐明控制这些分子固体凝聚力的分子间力量.
- 在共晶形成中量化内部和外部能量因素的平衡.
主要方法:
- 低频拉曼光谱法被用来研究水晶格子的振动.
- 固态密度函数理论 (DFT) 模拟用于分析分子结构和包装.
- 评估了MPA及其DPDA共晶的热力学稳定性.
主要成果:
- 格子振动涉及到晶体组件的大幅转移和旋转.
- MPA-DPDA共晶体表现出比纯MPA更大的热力学稳定性,尽管MPA的形状不佳.
- 强大的MPA和DPDA之间的分子间力补偿了形状应变能量.
结论:
- 这项研究提供了关于推动共晶稳定的分子间力量的见解.
- 量化能量因素为设计具有增强性能的未来MPA共晶提供了一条途径.
- 这项研究有助于合理设计共晶体,以改善药物输送.
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