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用计算机模拟辅助设计和实验验证分子印记聚合物,用于选择性提取素酸

Huilin Li¹, Zongjia Yin¹, Yihua Zhang¹

¹State Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, Tianjin 300457, China; Key Laboratory of Food Quality and Health of Tianjin, Tianjin University of Science & Technology, 300457 Tianjin, China.

Journal of chromatography. A

|December 6, 2023

概括

分子印记聚合物 (MIP) 已开发用于高效的酸 (CGA) 提取. 计算模拟指导了选择性MIP的创建,实现了天然来源CGA的高吸附能力和印记因子.

科学领域:

聚合物化学聚合物化学
材料科学材料科学材料科学
自然产品化学自然产品化学

背景情况:

酸 (CGA) 具有显著的药理特性,但在传统提取过程中容易降解.
开发选择性和高效的CGA提取方法对于其利用至关重要.
分子印记聚合物 (MIPs) 为向分子分离提供了一个有前途的方法.

研究的目的:

设计和合成分子印记聚合物 (MIPs) 用于选择性提取素酸 (CGA).
利用计算分子模拟来预测最佳的聚合物组成,并指导实验合成.
评估CGA开发的MIP的吸附性能和选择性.

主要方法:

使用沉聚合物合成MIP和非印制聚合物 (NIP),使用甲基烯酸 (MAA),4-乙烯胺 (4-VP) 和甲基甲基烯酸 (MMA) 作为功能单体,CGA作为模板.
进行了计算分子模拟,以预测最佳的模板与单体比率.
用同热吸附,吸附动力学和选择性吸附实验来评估吸附特性,并使用热稳定性的热重度测量分析来补充.

主要成果:

用1:8的模板CGA与功能性单体4-VP摩尔比率合成的MIP表现出最高的吸附能力 (14.85 mg g−1) 和印记因子 (1.74) 在100 mg L−1.1.的CGA度下.
实验结果与计算分子模拟的预测保持一致.
开发的MIP显示了对CGA的特殊认可和选择性.

结论:

通过计算模拟,该研究成功开发了用于酸 (CGA) 提取的高效和选择性的MIP.
这些发现为设计用于天然产品提取的分离材料提供了有价值的框架.
计算机模拟和分子对接技术的整合被强调为MIP开发有益.

关键词:

基酸是一种基酸.计算分子模拟计算模拟提取和分离提取和分离有分子印记的聚合物.

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