Rapid and Efficient Extraction of Chlorogenic Acid from Honeysuckle Using Microwave-Assisted Deep Eutectic Solvents: Process Optimization and Mechanistic Investigation via Integration of Experiments and Density Functional Theory Calculations
4 affiliations
- 1School of Basic Medical Sciences, Henan Medical University, Xinxiang 453003, China
- 2College of Pharmacy, Henan Medical University, Xinxiang 453003, China
- 3Henan Key Laboratory of Tissue Regeneration, School of Basic Medical Sciences, Henan Medical University, Xinxiang 453003, China
- 4School of Chemistry and Life Resources, Renmin University of China, Beijing 100872, China
Abstract
Chlorogenic acid (CA), the principal bioactive constituent of honeysuckle, is conventionally extracted by time-consuming methods using toxic organic solvents, which carry the risk of thermal degradation. This study provides a rapid and efficient microwave-assisted deep eutectic solvent (DES-MAE) method for CA extraction and elucidates its mechanism at the molecular level. Eight DESs were systematically screened, and extraction parameters were optimized via single-factor experiments and response surface methodology (RSM). Density functional theory (DFT) calculations were performed to reveal the DES-CA interaction mechanism. Benzyltrimethylammonium chloride–ethylene glycol with 40% water content was identified as optimal. Under the optimized conditions (640 W, 78 s, and 9.35 mg/mL), the quadratic model (R2 = 0.9879) predicted a CA yield of 39.851 mg/g, which was consistent with the experimental value of 39.431 ± 0.068 mg/g (1.1% relative deviation). DFT calculations revealed four hydrogen bonds and π-π stacking between DES1 and CA, with a binding energy of −25.641 kcal/mol, which far exceeded those of water (−5.277 kcal/mol) and ethanol (−8.946 kcal/mol). The DES-MAE method achieved the highest extraction yield within merely 78 s, compared with 60 min for HRE and 30 min for the pharmacopoeial method. This work provides a rapid, efficient, and mechanistically validated strategy for extracting bioactive compounds from traditional Chinese medicinal materials.
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BibTeX
@article{wu2026rapid,
title = {{Rapid and Efficient Extraction of Chlorogenic Acid from Honeysuckle Using Microwave-Assisted Deep Eutectic Solvents: Process Optimization and Mechanistic Investigation via Integration of Experiments and Density Functional Theory Calculations}},
author = {Hongwei Wu and Ruixin Chen and Hu Feng and Ningfei Liu and Yongli Shi and Feng Wang and Tiancheng Mu},
journal = {Molecules (Basel, Switzerland)},
year = {2026},
month = oct,
doi = {10.3390/molecules31193545},
url = {https://europepmc.org/article/PMC/PMC13666877},
note = {CC BY},
}
RIS
TY - JOUR
TI - Rapid and Efficient Extraction of Chlorogenic Acid from Honeysuckle Using Microwave-Assisted Deep Eutectic Solvents: Process Optimization and Mechanistic Investigation via Integration of Experiments and Density Functional Theory Calculations
AU - Hongwei Wu
AU - Ruixin Chen
AU - Hu Feng
AU - Ningfei Liu
AU - Yongli Shi
AU - Feng Wang
AU - Tiancheng Mu
PY - 2026
DA - 2026/10/01
JO - Molecules (Basel, Switzerland)
DO - 10.3390/molecules31193545
UR - https://europepmc.org/article/PMC/PMC13666877
AB - Chlorogenic acid (CA), the principal bioactive constituent of honeysuckle, is conventionally extracted by time-consuming methods using toxic organic solvents, which carry the risk of thermal degradation. This study provides a rapid and efficient microwave-assisted deep eutectic solvent (DES-MAE) method for CA extraction and elucidates its mechanism at the molecular level. Eight DESs were systematically screened, and extraction parameters were optimized via single-factor experiments and response surface methodology (RSM). Density functional theory (DFT) calculations were performed to reveal the DES-CA interaction mechanism. Benzyltrimethylammonium chloride–ethylene glycol with 40% water content was identified as optimal. Under the optimized conditions (640 W, 78 s, and 9.35 mg/mL), the quadratic model (R2 = 0.9879) predicted a CA yield of 39.851 mg/g, which was consistent with the experimental value of 39.431 ± 0.068 mg/g (1.1% relative deviation). DFT calculations revealed four hydrogen bonds and π-π stacking between DES1 and CA, with a binding energy of −25.641 kcal/mol, which far exceeded those of water (−5.277 kcal/mol) and ethanol (−8.946 kcal/mol). The DES-MAE method achieved the highest extraction yield within merely 78 s, compared with 60 min for HRE and 30 min for the pharmacopoeial method. This work provides a rapid, efficient, and mechanistically validated strategy for extracting bioactive compounds from traditional Chinese medicinal materials.
SN - 1420-3049
ER -