Cheng Liu , Jie Lei , Xinyu Liu , Zhaolin Huang , Ying Zhao
{"title":"新型三元深共晶溶剂-原位超声协同提取乌山淫羊藿总黄酮:机器学习、机理研究及抗氧化活性研究","authors":"Cheng Liu , Jie Lei , Xinyu Liu , Zhaolin Huang , Ying Zhao","doi":"10.1016/j.ultsonch.2025.107547","DOIUrl":null,"url":null,"abstract":"<div><div>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) from<!--> <em>Epimedium wushanense</em>. 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 reached<!--> <!-->26.39 ± 0.61 mg/g, which was significantly higher than that of conventional extraction methods. Phytochemical profiling of<!--> <em>E. wushanense</em> <!-->via 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 an<!--> <!-->eco-friendly, efficient, and reproducible approach<!--> <!-->for extracting bioactive flavonoids from<!--> <em>E. wushanense</em>, with implications for sustainable utilization of medicinal plant resources and advancement of green extraction technologies.</div></div>","PeriodicalId":442,"journal":{"name":"Ultrasonics Sonochemistry","volume":"121 ","pages":"Article 107547"},"PeriodicalIF":9.7000,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Novel ternary deep eutectic solvent coupled with in-situ-ultrasound synergistic extraction of flavonoids from Epimedium wushanense: machine learning, mechanistic investigation, and antioxidant activity\",\"authors\":\"Cheng Liu , Jie Lei , Xinyu Liu , Zhaolin Huang , Ying Zhao\",\"doi\":\"10.1016/j.ultsonch.2025.107547\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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) from<!--> <em>Epimedium wushanense</em>. 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 reached<!--> <!-->26.39 ± 0.61 mg/g, which was significantly higher than that of conventional extraction methods. Phytochemical profiling of<!--> <em>E. wushanense</em> <!-->via 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 an<!--> <!-->eco-friendly, efficient, and reproducible approach<!--> <!-->for extracting bioactive flavonoids from<!--> <em>E. wushanense</em>, with implications for sustainable utilization of medicinal plant resources and advancement of green extraction technologies.</div></div>\",\"PeriodicalId\":442,\"journal\":{\"name\":\"Ultrasonics Sonochemistry\",\"volume\":\"121 \",\"pages\":\"Article 107547\"},\"PeriodicalIF\":9.7000,\"publicationDate\":\"2025-09-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Ultrasonics Sonochemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1350417725003268\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ACOUSTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Ultrasonics Sonochemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1350417725003268","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ACOUSTICS","Score":null,"Total":0}
Novel ternary deep eutectic solvent coupled with in-situ-ultrasound synergistic extraction of flavonoids from Epimedium wushanense: machine learning, mechanistic investigation, and antioxidant activity
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) from Epimedium 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 reached 26.39 ± 0.61 mg/g, which was significantly higher than that of conventional extraction methods. Phytochemical profiling of E. wushanense via 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 an eco-friendly, efficient, and reproducible approach for extracting bioactive flavonoids from E. wushanense, with implications for sustainable utilization of medicinal plant resources and advancement of green extraction technologies.
期刊介绍:
Ultrasonics Sonochemistry stands as a premier international journal dedicated to the publication of high-quality research articles primarily focusing on chemical reactions and reactors induced by ultrasonic waves, known as sonochemistry. Beyond chemical reactions, the journal also welcomes contributions related to cavitation-induced events and processing, including sonoluminescence, and the transformation of materials on chemical, physical, and biological levels.
Since its inception in 1994, Ultrasonics Sonochemistry has consistently maintained a top ranking in the "Acoustics" category, reflecting its esteemed reputation in the field. The journal publishes exceptional papers covering various areas of ultrasonics and sonochemistry. Its contributions are highly regarded by both academia and industry stakeholders, demonstrating its relevance and impact in advancing research and innovation.