{"title":"Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water","authors":"Mahdi Barati, Heidar Raissi, Afsaneh Ghahari","doi":"10.1038/s41545-024-00416-4","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":19375,"journal":{"name":"npj Clean Water","volume":" ","pages":"1-11"},"PeriodicalIF":10.4000,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41545-024-00416-4.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"npj Clean Water","FirstCategoryId":"5","ListUrlMain":"https://www.nature.com/articles/s41545-024-00416-4","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
npj Clean WaterEnvironmental Science-Water Science and Technology
CiteScore
15.30
自引率
2.60%
发文量
61
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.