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.

药物废弃物中的抗生素污染物对生态系统构成严重威胁。本研究探讨了使用镓金属有机框架 （Ga-MOF） 和酰亚胺官能化 MOF （F-MOF） 通过吸附去除抗生素。使用分子动力学模拟，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 堆积相互作用有助于抗生素和底物之间的强结合。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，证实了复合物稳定性。这种理论方法强调了基于 Ga-MOF 的材料在减轻抗生素污染对环境和健康影响方面的潜力。