评估理论溶剂模型,用于达卡巴-环极素复合物的热力学和结构描述. 理论和行为测量研究
Zdzisław Kinart1, Marta Hoelm1, Martyna Imińska1
1Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236 Lodz, Poland.
这项研究评估了达卡巴-循环德克斯特林复合物的隐性溶剂模型. 基于密度 (SMD) 的溶解模型最好匹配热力学性质的实验数据,特别是HE-β-CD复合体.
科学领域:
- 计算化学的计算化学
- 超分子化学 超分子化学
背景情况:
- 达卡巴是一种抗癌药物.
- 环极素 (CD) 用于提高药物的溶解性和稳定性.
- 了解药物-CD复杂化对于药物开发至关重要.
研究的目的:
- 评估隐性溶剂模型对达卡巴-环德克斯复合物的特性的影响.
- 将理论热力学数据与实验结果进行比较.
- 确定最稳定的达卡巴-环德林复合物和表现最好的溶剂模型.
主要方法:
- 使用四种隐性溶剂模型进行计算建模:可极化连续模型 (PCM),导体式可极化连续模型 (CPCM),基于密度 (SMD) 的溶解模型和Onsager模型.
- 对与α-CD,HP-β-CD和HE-β-CD配合的达卡巴辛复合物的结构和热力学特性进行分析.
- 理论结果与从电导学研究中获得的实验数据进行比较.
主要成果:
- 这三种环极素都与达卡巴辛形成了稳定的1: 1 纳入复合体.
- 使用HE-β-CD的复合体表现出最高的热力学稳定性.
- 溶剂模型的选择显著影响了热力学参数,但对结构性质的影响很小.
- SMD模型显示与实验数据的最佳一致,特别是对于Gibbs自由能量解法.
结论:
- 隐式溶剂模型显著影响达卡巴-环德克斯复合物的计算热力学特性.
- 与实验数据相比,SMD模型提供了这些属性的最准确的理论预测.
- HE-β-CD是形成稳定的达卡巴含有复合物的最有效的环氧素.
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