通过密度功能理论-A第一原则研究预测阿司匹林和白醇晶体的有效工作功能
James R Middleton1, Andrew J Scott1, Richard Storey2
1School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom.
Crystal growth & design
|September 11, 2023
概括
预测活性药物成分 (API) 的 triboelectric 充电对于制造至关重要. 密度函数理论计算表明晶体表面特性和水的存在显著影响充电倾向,提供了有价值的预测工具.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 制药工程 制药工程
背景情况:
- 活性药物成分 (API) 由于其介电性质而表现出 triboelectric 电荷,导致制造挑战,如粒子粘附和不可靠的流量.
- 这些问题加剧了药物开发早期有限的粉末可用性,突出了对预测工具的需求.
- 制药粉中的三电充电带来风险,包括火灾和爆炸,需要仔细处理和过程控制.
研究的目的:
- 开发一种用于评估活性药物成分 (API) 的 triboelectric propensity 的预测工具.
- 调查晶体面变化和水吸附对制药水晶有效工作功能的影响.
主要方法:
- 密度功能理论 (DFT) 的计算被用来预测阿司匹林和青晶体面的有效工作功能.
- 在真空条件下以及在吸附水分子的存在下,对晶体表面进行了计算.
- 该研究分析了不同晶体学方面和材料组成的工作功能的变化.
主要成果:
- 在阿司匹林和青醇晶体的不同方面观察到有效工作功能的显著变化.
- 水分子对晶体表面的吸附导致计算工作功能的显著转变.
- 发现明显的表面终点和分子水的存在对预测的 triboelectric 特性产生了相当大的影响.
结论:
- DFT计算提供了一种有价值的预测方法来评估API的 triboelectric倾向.
- 了解表面性质和水分的作用是减轻制药制造中的 triboelectric 充电挑战的关键.
- 这种计算方法可以通过预测潜在的粉末处理问题,帮助早期药物开发.
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