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通过模拟化学潜力,通过模拟半孔二氧化配方的药物释放性能来接近药物释放性能

Andreas Niederquell¹, Annika Hofer², Barbora Vraníková³

¹Department of Pharmaceutical Technology, Faculty of Pharmacy in Hradec Králové, Charles University, Akademika Heyrovského 1203, 500 05 Hradec Králové, Czech Republic; Institute for Pharma Technology, University of Applied Sciences and Arts Northwestern Switzerland, School of Life Sciences FHNW, Hofackerstr. 30, 4132 Muttenz, Switzerland.

European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences

|September 21, 2025

概括

一种新的 in silico 方法预测了从中等孔携带体中释放的药物. 这种来自化学潜力的-水分离系数,准确地预测了药物释放动力学,有助于配方开发.

科学领域:

材料科学材料科学材料科学
制药科学制药科学
计算化学的计算化学

背景情况:

半孔二氧化显示出作为不易溶解化合物的药物载体的潜力.
了解药物与的相互作用对于预测药物释放至关重要.
现有的in silico工具缺乏在水性介质中进行全面的药物载体相互作用分析.

研究的目的:

引入一种新的in silico方法,用于预测从半孔中释放的药物.
根据化学潜能计算,开发一个-水分区系数.
为了将这个系数与体外药物释放概况相关联.

主要方法:

将十种药物装入一个半孔载体 (Parteck® SLC 500).
使用差分扫描热度计 (DSC) 和X射线粉末衍射 (XRPD) 进行表征.
使用真实溶剂的导体样选模型 (COSMO-RS) 进行化学潜力计算,并推导出二氧化-水分区系数.

主要成果:

在溶解参数 (初始释放斜率,AUC) 和计算的分区系数 (Pearson r = -0.98和 -0.79分别) 之间观察到强烈的相关性.
-水分区系数成功预测了药物释放动力学.
证明了化学潜力的潜力,以对药物释放进行定性排名.

结论:

成功开发了一种使用COSMO-RS衍生化学潜力的预测性in silico方法,用于分离二氧化和水.
这种方法可以估计从中等性二氧化配方的药物释放性能.
该方法提供了一个机制工具,用于 mesoporous silica 配方的开发,可能加速临床转化.

关键词:

在COSMO-RS的基础上,化学潜在的化学潜力药物溶解是药物溶解的过程.药物与的相互作用药物与的相互作用无序的半孔性二氧化.石与水的分区系数

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