Generalizable principles for tailoring deep eutectic solvents in alkaloid extraction: Insights from multi scale computational profiling of Piper nigrum and Zanthoxylum bungeanum

IF 10.4 1区农林科学 Q1 CHEMISTRY, APPLIED

Food Chemistry Pub Date : 2026-12-15 Epub Date: 2026-10-07 DOI:10.1016/j.foodchem.2026.151498

Jianbing Dong, Yuchen Huang, Mei Su, Fengtang Jing, Menglu Xi, Lei Jiang, Miaomiao Jiang

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引用次数: 0

Abstract

Conventional extraction of bioactive alkaloids relies on volatile organic solvents. This study evaluated 21 deep eutectic solvents (DESs) through experimental screening and multi scale computational profiling to extract piperine (PIP) from Piper nigrum and hydroxy sanshools (HAS and HBS) from Zanthoxylum bungeanum. For rigid PIP, a choline chloride/1,2-butanediol (1:4, 20% water) DES achieved 60.11 mg/g (a 1.53-fold increase over methanol). For flexible sanshools, a urea/acetic acid (1:2, 30% water) DES yielded 59.36 mg/g (HAS) and 14.61 mg/g (HBS). Molecular dynamics revealed that extraction efficiency depends on topological and electrostatic complementarity. Specifically, ChCl/1,2-BD extracts PIP via synergistic hydrogen bonding and van der Waals interactions, whereas UR/HAc solubilizes sanshools through network reorganization, anchoring polar terminals while accommodating flexible chains. This work establishes three generalizable principles for rational DES design: electrostatic complementarity matching, spatial topology adaptation for rigid frameworks, and van der Waals compensation for flexible chains.

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在生物碱提取中裁剪深共熔溶剂的可概括原则：从胡椒和花椒的多尺度计算剖面的见解

传统的生物活性生物碱提取依赖于挥发性有机溶剂。本研究通过实验筛选和多尺度计算分析，评价了21种深度共晶溶剂（DESs）对花椒（Piper nigrum）和花椒（Zanthoxylum bungeanum）中胡椒碱（PIP）的提取效果。对于刚性PIP，氯化胆碱/1,2-丁二醇（1:4,20%水）DES达到60.11 mg/g（比甲醇增加1.53倍）。对于柔性聚合物，尿素/乙酸（1:2,30%水）DES的产率为59.36 mg/g （HAS）和14.61 mg/g （HBS）。分子动力学表明萃取效率取决于拓扑和静电互补性。具体来说，ChCl/1,2- bd通过协同氢键和范德华相互作用提取PIP，而UR/HAc通过网络重组，锚定极性末端，同时容纳柔性链来溶解三酚。本文建立了合理DES设计的三个可推广原则：静电互补匹配、刚性框架的空间拓扑适应和柔性链的范德华补偿。

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来源期刊

Food Chemistry 工程技术-食品科技

CiteScore

16.30

自引率

10.20%

发文量

3130

审稿时长

122 days

期刊介绍： Food Chemistry publishes original research papers dealing with the advancement of the chemistry and biochemistry of foods or the analytical methods/ approach used. All papers should focus on the novelty of the research carried out.