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RS,S (+) - 和R (-) - 布洛芬共晶多态:振动光谱,XRD测量和DFT计算研究

Yaqi Jing¹, Qiuhui Zhao¹, Jiale Zhang¹

¹Centre for THz Research, China Jiliang University, Hangzhou, 310018, China.

|February 10, 2025

概括

这项研究合成了ibuprofen-nicotinamide共晶多态,证明不同的制备方法产生了不同的晶体形式. 这些发现有助于区分和制备药品共晶体.

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:

布洛芬 (IBU) 具有有限的溶解性和生物可用性,阻碍了其治疗应用.
制药共晶技术提供了一种有前途的策略,可以增强像布洛芬这样的药物的物理化学特性.
了解共晶多态是药物开发和配方的关键.

研究的目的:

用尼古丁胺胺 (NIC) 合成和特征化种族性易布洛芬 (RS-IBU) 和其体 (S(+) -IBU,R(-) -IBU) 的共晶多态.
研究不同合成方法对特定共晶多态的形成的影响.
为区分和制备药品共晶多态物提供全面的分析.

主要方法:

在RS-IBU,S(+) -IBU和R(-) -IBU与NIC的共同结晶过程中,使用融再结晶,溶剂滴滴研磨和溶液蒸发.
使用太赫兹 (THz) 光谱,拉曼光谱和X射线衍射 (XRD) 进行合成材料的表征.
使用密度函数理论 (DFT) 计算验证共晶结构,并与实验数据进行比较.

主要成果:

成功合成和识别了RS-IBU:NIC的明显的共晶多态 (形式A和形式B).
融再结晶只产生了A型,而溶剂滴滴研磨和溶液蒸发产生了B型.
实验性表征技术 (THz,Raman,XRD) 有效地区分了共晶多态.
DFT模拟证实了实验结果,证实了目标共晶结构的成功准备.

结论:

不同的结晶方法导致选择性形成特定的ibuprofen-nicotinamide共晶多态.
THz,Raman和XRD是区分制药共晶多态的有价值的工具.
该研究为准备和分析共晶多态物提供了可靠的框架,有助于制药开发.

关键词:

布洛芬的状结构晶的多态性多态性.DFT计算方法的计算方法尼古丁胺胺是什么尼古丁胺胺是什么结构优化结构优化振动光谱振动光谱测量XRD测量测量XRD测量

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