Acidified glycerol as a one-step efficient green extraction and preservation strategy for anthocyanin from blueberry pomace: New insights into extraction and stability protection mechanism with molecular dynamic simulation.
Acidified glycerol as a one-step efficient green extraction and preservation strategy for anthocyanin from blueberry pomace: New insights into extraction and stability protection mechanism with molecular dynamic simulation.
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DOI：
10.1016/j.foodchem.2022.133226
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发表时间：
2022-05
期刊：
影响因子：
8.8
通讯作者：
Xizhe Fu;Yinglin Du;Ligen Zou;Xingquan Liu;Yihan He;Yanqun Xu;Li Li-Li;Z. Luo
中科院分区：
文献类型：
--
作者：
Xizhe Fu;Yinglin Du;Ligen Zou;Xingquan Liu;Yihan He;Yanqun Xu;Li Li-Li;Z. Luo
采用绿色高效的甘油溶剂体系结合脉冲探头超声法对蓝莓果渣中花色苷进行一步提取和保存。在最佳工艺条件下（40 min，174 W，18.6 mL/g，20%甘油馏分），C3 GE提取率为23.07 ± 0.09 mg/g DW。采用超高效液相色谱-三重飞行时间质谱（UPLC-Triple-TOF/MS）对提取的花色苷进行了表征，初步鉴定了10种花色苷化合物。在不同的温度、pH值和光照条件下，考察了溶剂对花色苷稳定性的影响，结果表明，在甘油溶剂体系中花色苷的稳定性高于甲醇溶剂体系。并通过量子化学计算和分子动力学模拟研究了甘油高效提取花色苷的机理和稳定性。甘油体系具有较大的溶剂可及表面积（127.16 nm 2）、氢键数（228.16）和氢键寿命（4.35 ps）以及较低的分子间相互作用能（-1080.48 kJ/mol），有利于花色苷的提取和保存。
In present work, green and efficient glycerol solvent system was coupled with pulse-probe ultrasonication for one-step extraction and preservation of anthocyanin from blueberry pomace. Under optimal conditions (40 min, 174 W, 18.6 mL/g, 20% of glycerol fraction), extraction yield was 23.07 ± 0.09 mg C3GE/g DW. The extracted anthocyanins were characterized by UPLC-Triple-TOF/MS and 10 anthocyanins compounds were tentatively identified. Stability of anthocyanins influenced by solvents were evaluated in varying temperature, pH and light exposure conditions, demonstrating higher stability of anthocyanins in glycerol solvent system than methanol one. Furthermore, mechanism of high efficiency extraction and stability of anthocyanin using glycerol were investigated by quantum chemical calculation with molecular dynamic simulation. Larger solvent accessible surface area (127.16 nm2), hydrogen bonds number (228.16) and hydrogen bonds lifetime (4.35 ps), and lower intermolecular interaction energy (-1080.48 kJ/mol) between anthocyanin and glycerol were responsible for better extraction and preservation of anthocyanins using glycerol system.