通过COSMO-RS溶解性选和从Pterocaulon polystachyum中提取库马林,使用深层欧特基溶剂
Victor Hugo Rodrigues1, Arthur Cavassa1, Júlia Cardeal1
1Laboratório de Operações Unitárias, Escola Politécnica, Pontifícia Universidade Católica do Rio Grande do Sul, Porto Alegre 90619-900, RS, Brazil.
Molecules (Basel, Switzerland)
|September 13, 2025
概括
预测模型选了从药用植物中提取库马林的深层浸泡溶剂 (DES). 最好的溶剂,薄荷/酸DES,出乎意料地提取了叶绿素,突出了复杂植物基质中实验验证的需要.
科学领域:
- 绿色化学和可持续的提取方法
- 计算化学和预测建模
- 植物化学和自然产品隔离
背景情况:
- 深度浸泡溶剂 (DES) 为从药用植物中提取化合物提供了一个环保的替代方案.
- 预测性热力学模型可以从理论上减少溶剂选中的实验时间和成本.
- 精确预测DES的特性,如密度,对于有效的应用至关重要.
研究的目的:
- 执行和验证特定库马林在 313 K 的胆化物,薄荷醇和贝基 DES 中的相对溶解性选.
- 使用COSMO-RS模型进行氨酸溶解性的理论预测.
- 用超声波辅助提取 (UAE) 和超快流体染色学 (UFLC) 来实验验证理论发现.
主要方法:
- 使用COSMO-RS模型在COSMOThermX.中对5-甲基-6,7-甲基二氧化和甲基乙烯乙烯的溶解性选.
- 使用计算方法预测DES密度.
- 超声波辅助提取 (UAE) 在313K,30分钟,固体/液体比为1:20,其次是UFLC对含量的分析.
主要成果:
- 科斯莫-RS分析表明,由于其疏水性质,薄荷/酸 (Men/Lau) DES是最有希望的氨酸溶解剂.
- 实验性阿联和补充色素溶解性选显示,Men/Lau DES优先与基相比,与素相互作用.
- 紫外线光谱法证实了颜料的优选提取,表明复杂矩阵中的预测模型的局限性.
结论:
- 虽然COSMO-RS可以指导溶剂选择,但实验验证是必不可少的,特别是在处理复杂的植物矩阵时.
- 薄荷/酸DES,尽管理论上对氨酸有希望,但在实验验证中显示出更高的对叶绿素的亲和力.
- 预测方法应与更广泛的上下文分析相结合,考虑到天然提取物的复杂组成.
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