目的:采用真实溶剂似导体屏蔽模型(conductor-like screening model for real solvents, COSMO)预测制何首乌中大黄素在不同溶剂中的提取情况,筛选最佳提取溶剂并对提取机理进行解释。方法:利用COSMO模型预测了1,3-丙二醇-乳酸(1∶3)制备的天然低共熔溶剂(natural deep eutectic solvents, NADESs)与传统低共熔溶剂(traditional deep eutectic solvents, DESs)对制何首乌中大黄素的提取情况,并通过试验验证该模型预测结果的准确性,进一步解释提取机理。结果:经COSMO模型预测,大黄素与1,3-丙二醇-乳酸(1∶3)组成的NADES间的相互作用能为-762.897 2 kJ/mol,显著高于大黄素与甲醇和水间的相互作用能。相互作用能越大,提取效率越高。最终预测大黄素提取效率由高到低依次为1,3-丙二醇-乳酸(1∶3)、甲醇、水。经试验进一步验证,NADES对大黄素的提取率为1.126 6 mg/g,提取效率是水的16.07倍,甲醇的1.19倍,整体趋势与COSMO模型预测结果一致。结论:COSMO模型不仅可以准确预测大黄素在不同溶剂中的溶解规律,还可以从微观角度解释提取机理,可为各类天然产物高效提取溶剂的选择提供一定借鉴。
吴丽君
,
赵龙山
,
杨丹
,
薄彧坤
,
黄艺晓
,
陈彭
,
张淑宁
,
柴志华
,
安明
. 基于COSMO模型探讨天然低共熔溶剂提取制何首乌中大黄素的机理*[J]. 包头医学院学报, 2025
, 41(8)
: 71
-77
.
DOI: 10.16833/j.cnki.jbmc.2025.08.013
Objective: A conductor like screening model for real solvents (COSMO) was used to predict the extraction of emodin from Polygonum multiflorum in solvents, to screen the best extraction solvent, and to explain the extraction mechanism. Methods: The COSMO model was used to predict the extraction of emodin from Polymonium multifum by natural deep eutectic solvents (NADESs) prepared with 1, 3-propylene glycol-lactic acid (1∶3) and traditional deep eutectic solvents(DESs), and the accuracy of the model prediction was verified by experiments. The extraction mechanism was further explained. Results: The COSMO model prediction, emodin and 1, 3-propanediol-lactic acid (1∶3) NADES interactions for 762.897 2 kJ/mol, significantly higher than that of emodin and interaction energy between methanol and water, the greater the interaction energy, the higher extraction efficiency, The extraction efficiency of emodin was predicted to be 1, 3-propanediol-lactic acid (1∶3)＞ methanol ＞ water. Further test validation that the extraction yield of emodin by NADES was 1.126 6 mg/g, and the extraction efficiency was 16.07 times that of water and 1.19 times that of methanol. The overall trend was consistent with the predicted results of COSMO model. Conclusion: COSMO model not only can accurately predict the dissolution rule of emodin in different solvents, also can be explained from the Angle of the micro extraction mechanism, can provide all kinds of natural products efficiently provide certain reference for the selection of extraction solvent.
[1] 郑文澜, 陈博武, 李曼, 等. 何首乌及其中成药制剂导致的中草药相关肝损伤的回顾性研究[J]. 中西医结合肝病杂志, 2024, 34(3): 207-209+214.
[2] 汪明金, 陈雯清, 袁伟博, 等. 何首乌化学成分、药理作用及肝毒性的研究进展[J]. 上海中医药杂志, 2024, 58(3): 86-91.
[3] 蔡箫杨, 张丽敏, 肖寒. 大黄素防治动脉粥样硬化作用机制的研究进展[J]. 现代药物与临床, 2024, 39(5): 1360-1364.
[4] 王潘红, 郑明, 蔡云峰. 大黄素联合紫杉醇治疗非小细胞肺癌的作用机制探讨[J]. 浙江临床医学, 2024, 26(3): 336-339.
[5] 张睿, 晁旭. 大黄素抗肝细胞癌作用及机制研究进展[J]. 辽宁中医药大学学报, 2023, 25(11): 188-192.
[6] 陈晨, 郑润泉, 张贵春. 大黄素对骨关节炎软骨细胞增殖、凋亡和氧化应激的影响[J]. 中国组织工程研究, 2024, 28(28): 4528-4534.
[7] 段敬重, 霍瑞丽, 吴姗姗, 等. 低共熔溶剂在天然产物提取中的应用[J]. 特产研究, 2024, 46(1): 168-175.
[8] 高敏, 王晴, 王欣兰, 等. 低共熔溶剂提取黄酮类化合物的研究进展[J]. 化学工程师, 2024, 38(2): 55-58.
[9] 吴晓青, 刘永静, 孙燕丽. 低共熔溶剂提取橄榄多酚及其抗氧化活性评价[J]. 食品工业, 2023, 44(6): 80-86.
[10] 何金铭, 汪子皓, 李奕萱, 等. 低共熔溶剂提取山里红多糖工艺优化研究[J]. 辽宁中医药大学学报, 2024, 26(8): 25-28.
[11] Alasalvar H, Yildirim Z. Ultrasound-assisted extraction of antioxidant phenolic compounds from Lavandula angustifolia fdeepers using natural deep eutectic solvents: An experimental design approach[J]. Sustainable Chemistry and Pharmacy, 2021, 22: 100492.
[12] 刘亮, 陈东林, 丁丽娜, 等. 相似相溶原理在中药化学技术中的应用[J]. 职业技术, 2016, 15(12): 60-62.
[13] Gao J, Xie L, Peng Y,et al. Deep Eutectic Solvents as New Extraction Media for Flavonoids in Mung Bean[J]. Foods, 2024, 13(5): 777.
[14] Minghui S, Simin F, Jiahao Y, et al. Removal and recovery of deep eutectic solvent with membrane-based methodology: a promising strategy to enhance extraction and purification of Dendrobium officinale flavonoids[J]. Industrial Crops and Products, 2023, 206: 117638
