通过COSMO-RS进行药物聚合物兼容性预测
1Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, 166 28 Prague 6, Czech Republic.
International journal of pharmaceutics
|August 23, 2024
概括
真实溶剂的导体样选模型 (COSMO-RS) 准确地预测了聚烯利 (PVP) K12 活性药物成分 (API) 的固体液体平衡 (SLE) 曲线. 建议采用传统方法,而不是加快方法,以获得可靠的API-聚合物兼容性选.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 制药科学 制药科学
背景情况:
- 固体-液体平衡 (SLE) 对于理解药物配方中的活性药物成分 (API) 和聚合物相互作用至关重要.
- 预测建模可以加快API-聚合物兼容性选,减少实验工作量.
研究的目的:
- 通过使用真实溶剂导体样选模型 (COSMO-RS) 预测使用聚烯利 (PVP) K12的十种API的SLE曲线.
- 为了比较两个COSMO-RS预测策略的性能:传统方法和加速方法.
- 通过逐步溶解 (S-WD) 方法获得的实验数据来验证预测的SLE曲线.
主要方法:
- 使用真实溶剂的导体样选模型 (COSMO-RS) 进行理论SLE曲线预测.
- 采用了两种不同的COSMO-RS方法:传统方法和加速方法.
- 通过实验确定SLE数据,使用阶段性溶解 (S-WD) 技术进行验证.
主要成果:
- 对于大多数API-PVP K12系统,COSMO-RS预测显示了与实验SLE数据的满意一致.
- 与加速方法相比,传统的COSMO-RS方法产生了更可靠的预测.
- 只有两个预测,都来自加速方法,表现出与实验结果的显著分歧.
结论:
- 建议使用传统的COSMO-RS方法来预测API-聚合物SLE曲线.
- 作为一个有效的计算工具,COSMO-RS可快速选API-聚合物兼容性,特别是对于具有有限数据的新型API.
- 这种预测能力可以显著简化早期药物开发和配方设计.
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