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新型三元低共熔溶剂结合原位超声协同萃取巫山淫羊藿中的黄酮类化合物:机器学习、机理研究及抗氧化活性

Novel ternary deep eutectic solvent coupled with in-situ-ultrasound synergistic extraction of flavonoids from Epimedium wushanense: machine learning, mechanistic investigation, and antioxidant activity.

作者信息

Liu Cheng, Lei Jie, Liu Xinyu, Huang Zhaolin, Zhao Ying

机构信息

Chongqing Field Scientific Observation and Research Station for Authentic Traditional Chinese Medicine in the Three Gorges Reservoir Area, Chongqing University of Education, Chongqing 400067, China; College of Biological and Chemical Engineering, Chongqing University of Education, Chongqing 400067, China.

College of Biological and Chemical Engineering, Chongqing University of Education, Chongqing 400067, China.

出版信息

Ultrason Sonochem. 2025 Oct;121:107547. doi: 10.1016/j.ultsonch.2025.107547. Epub 2025 Sep 2.

DOI:10.1016/j.ultsonch.2025.107547
PMID:40907245
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12445583/
Abstract

This study innovatively developed a novel ternary deep eutectic solvent coupled with in-situ-ultrasound synergistic extraction (TDES-ISUSE)method for efficient extraction of total flavonoids (TF) fromEpimedium wushanense. Among 20 prepared DESs, the ternary system composed of choline bitartrate, urea, and glycerol (Chb:Ure:Gly) exhibited the highest extraction efficiency. Response surface methodology-artificial neural network-genetic algorithm (RSM-ANN-GA) optimization identified the optimal extraction parameters: water content of 32 %, vortex time of 10 min, liquid/solid ratio of 34:1 mL/g, ultrasound time of 30 min, and ultrasound power of 270 W. Under these conditions, the TF yield reached26.39 ± 0.61 mg/g, which was significantly higher than that of conventional extraction methods. Phytochemical profiling ofE. wushanensevia UHPLC-Q-TOF-MS (positive/negative ion modes) unambiguously annotated 15 compounds, including 9 flavonoids; concurrently, an HPLC method was established for quantitative determination of 4 key flavonoids. FT-IR spectroscopy and nuclear magnetic resonance (NMR)confirmed the successful prepared of the novel TDES, while scanning electron microscopy (SEM) and molecular dynamics (MD) simulations elucidated the underlying extraction mechanism, revealing enhanced cell wall disruption and improved solubility of flavonoids in TDES-ISUSE. Antioxidant assays further demonstrated the potential bioactivity of the TF extract. Overall, this work provides aneco-friendly, efficient, and reproducible approachfor extracting bioactive flavonoids fromE. wushanense, with implications for sustainable utilization of medicinal plant resources and advancement of green extraction technologies.

摘要

本研究创新性地开发了一种新型三元低共熔溶剂结合原位超声协同萃取(TDES-ISUSE)方法,用于从巫山淫羊藿中高效提取总黄酮(TF)。在制备的20种低共熔溶剂中,由酒石酸胆碱、尿素和甘油组成的三元体系(Chb:Ure:Gly)表现出最高的萃取效率。响应面法-人工神经网络-遗传算法(RSM-ANN-GA)优化确定了最佳萃取参数:含水量32%、涡旋时间10分钟、液固比34:1 mL/g、超声时间30分钟和超声功率270 W。在这些条件下,TF产量达到26.39±0.61 mg/g,显著高于传统萃取方法。通过UHPLC-Q-TOF-MS(正/负离子模式)对巫山淫羊藿进行植物化学分析,明确鉴定出15种化合物,包括9种黄酮类化合物;同时,建立了一种HPLC方法用于定量测定4种关键黄酮类化合物。傅里叶变换红外光谱(FT-IR)和核磁共振(NMR)证实了新型TDES的成功制备,而扫描电子显微镜(SEM)和分子动力学(MD)模拟阐明了潜在的萃取机制,揭示了TDES-ISUSE中细胞壁破坏增强和黄酮类化合物溶解度提高的现象。抗氧化试验进一步证明了TF提取物的潜在生物活性。总体而言,这项工作为从巫山淫羊藿中提取生物活性黄酮类化合物提供了一种生态友好、高效且可重复的方法,对药用植物资源的可持续利用和绿色萃取技术的发展具有重要意义。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/601bcb2fb655/gr12.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/92399c9605f0/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/87dd56c44011/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/5ca9366e962e/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/b974b1eb04c4/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/a0b083fa878e/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/ae9b13e61678/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/49920a86d754/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/2d5236c887d6/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/382ec461ba1c/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/467c4e819aad/gr10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fd17/12445583/035e1200febb/gr11.jpg
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