从尿样中微提取类固醇激素,使用天然的深溶性溶剂:利用分子动力学模拟对化学相互作用的洞察
Débora Coelho de Andrade1, Sofia Aquino Monteiro1, Tiago Espinosa de Oliveira1,2
1Programa de Pós-Graduação Em Biociências, Universidade Federal de Ciências da Saúde de Porto Alegre, Porto Alegre, 90050-170, RS, Brazil.
Analytical and bioanalytical chemistry
|September 27, 2024
概括
这项研究使用了分子动力学和实验来从尿液中提取类固醇激素,使用天然深溶解剂 (NADES). 范德瓦尔斯的力量是关键,使得有效的提取和确定.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 生物化学 生物化学
背景情况:
- 天然深层欧特溶剂 (NADES) 在分析化学中提供了可持续的优势.
- 对于NADES与分析物的化学相互作用和分子间机制的理解有限.
- 尿液中的类固醇激素是重要的生物标志物,需要敏感的检测方法.
研究的目的:
- 用NADES计算调查和实验验证使用类固醇激素的提取.
- 为了阐明NADES和类固醇激素之间的分子间相互作用.
- 开发一种有效的方法来确定尿样中的类固醇激素.
主要方法:
- 超声波辅助液体-液体微提取 (UALLME) 使用薄荷:二甲酸 NADES.
- 高性能液体色谱与二极管阵列检测 (HPLC-DAD) 用于分析物确定.
- 分子动力学 (MD) 模拟用于预测和理解分析物-NADES相互作用.
主要成果:
- 优化的UALLME条件实现了利醇,β-利醇和雌激素的高效提取.
- MD模拟确定了范德瓦尔斯相互作用在分析物-NADES结合中占主导地位.
- 该方法提供了低检测极限 (38μg L-1) 和良好的准确性 (8298%的恢复).
结论:
- 对于理解NADES-分析剂相互作用,MD模拟非常有价值.
- 开发的基于NADES的UALLME-HPLC-DAD方法对类固醇激素分析是有效的.
- 这项研究推进了NADES在分析样本准备中的应用.
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