一种独特的镓-有机框架对水中抗生素的选择性和形态工程

IF 10.4 1区工程技术 Q1 ENGINEERING, CHEMICAL

npj Clean Water Pub Date : 2024-11-28 DOI:10.1038/s41545-024-00416-4

Mahdi Barati, Heidar Raissi, Afsaneh Ghahari

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引用次数: 0

摘要

医药废弃物中的抗生素污染物对生态系统构成严重威胁。本研究探讨了镓金属有机框架（Ga-MOFs）和亚胺功能化MOFs （F-MOFs）通过吸附去除抗生素的应用。通过分子动力学模拟，我们评估了阿米卡星（AMC）、卡那霉素（KMC）和妥布霉素（TMC）在MOF和F-MOF表面的吸附。模拟结果表明，这些吸附剂可以有效吸附这些抗生素的很大一部分。π-π堆叠相互作用有助于抗生素与底物之间的强结合。此外，元动力学模拟显示，KMC/ mof的自由能最小值为-254.29 KJ/mol， KMC/ f - mof的自由能最小值为-187.62 KJ/mol，证实了配合物的稳定性。这种理论方法强调了ga - mof基材料在减轻抗生素污染的环境和健康影响方面的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water

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Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water

Antibiotic pollutants from pharmaceutical waste pose a severe threat to ecosystems. This study explores the use of gallium-metal organic frameworks (Ga-MOFs) and imide-functionalized MOFs (F-MOFs) for antibiotic removal through adsorption. Using molecular dynamics simulations, we evaluated the adsorption of amikacin (AMC), kanamycin (KMC), and tobramycin (TMC) on MOF and F-MOF surfaces. The simulation results suggest that these adsorbents could be effective in adsorbing a significant portion of these antibiotics. π-π stacking interactions contributed to strong binding between antibiotics and substrates. Additionally, metadynamics simulations revealed free energy minima of –254.29 KJ/mol for KMC/MOFs and –187.62 KJ/mol for KMC/F-MOFs, confirming complex stability. This theoretical approach highlights the potential of Ga-MOF-based materials in mitigating antibiotic pollution’s environmental and health impacts.

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来源期刊

npj Clean Water Environmental Science-Water Science and Technology

CiteScore

15.30

自引率

2.60%

发文量

审稿时长

5 weeks

期刊介绍： npj Clean Water publishes high-quality papers that report cutting-edge science, technology, applications, policies, and societal issues contributing to a more sustainable supply of clean water. The journal's publications may also support and accelerate the achievement of Sustainable Development Goal 6, which focuses on clean water and sanitation.