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高效的微孔和中孔金属有机框架,用于在水处理和输送系统中有效吸附ivermectin

Ola Gamal¹, Walaa A Moselhy², Mohamed Taha³

¹Environmental Science and Industrial Development Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University Beni-Suef Egypt.

|May 1, 2025

概括

计算选确定了14000多个用于净化水的金属有机框架 (MOF). 研究人员发现147个MOF适合于ivermectin (IVM) 吸附和药物输送,以及437个适合IVM膜过.

科学领域:

材料科学材料科学材料科学
环境科学环境科学
计算化学计算化学

背景情况:

金属有机框架 (MOF) 具有高孔隙性和可调节的结构,有利于水资源整治.
庞大的MOF数量使得对特定应用的实验性评估变得不切实际.
MOFs在吸附杂质和药物输送应用方面表现有前途.

研究的目的:

通过计算选大量MOF数据库以检测抗寄生虫药物 (ivermectin,IVM) 的吸附和分离.
确定适用于IVM药物输送和膜过应用的MOF.
为了将MOF的结构性质与IVM吸附和过性能相关联.

主要方法:

利用大法典蒙特卡洛 (GCMC) 模拟在一个超过14,000个MOF的数据库上.
进行计算选,以识别用于IVM吸附,药物输送和膜过的MOF.
计算负载能力和同质热量,将它们与孔径大小和空隙分数等结构性质相关联.
采用分子动力学模拟来阐明有希望的MOF中的IVM加载机制.

主要成果:

确定了584种MOF,在水处理和药物输送方面具有潜在的应用.
选择了147种MOF,这些MOF表现出强大的IVM吸附能力,用于药物输送和吸附.
确定了437种适用于膜过 (反透,纳米过) 的MOF,用于IVM分离.
建立了MOF结构特征与IVM负载能力和吸附热之间的相关性.

结论:

计算选是一种有效的策略,用于从特定应用的大型数据库中识别有前途的MOF.
特定的MOF已被确定为非常适合于ivermectin吸附,药物输送和先进的水过.
了解结构-属性关系对于设计适合环境修复和制药应用的MOF至关重要.

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