Unraveling the potential of metal–organic frameworks for antibiotic remediation: From molecular interactions to real-world challenges

The pervasive occurrence of antibiotic residues in aquatic environments has emerged as a pressing global environmental concern. These contaminants originate predominantly from pharmaceutical manufacturing effluents, hospital discharges, and agricultural runoff. Their persistent release fosters the proliferation and horizontal transfer of antibiotic-resistant bacteria and resistance genes. Reported abundances in pharmaceutical wastewater can reach up to 2.36 × 10 7 copies/mL, significantly exceeding those observed in municipal effluents. Conventional treatments achieve variable removal efficiencies (e.g., 45–98 % for membrane bioreactors, >90 % for ozonation, and 62–86 % for anaerobic digestion) but often fail to remove structurally complex and persistent antibiotics, particularly under real wastewater conditions. Metal–organic frameworks (MOFs), with surface areas exceeding 2000 m 2 /g, tunable porosity, and diverse functional groups, have emerged as advanced adsorbents. Zr-based MOFs such as PCN-777 and MOF-525 exhibit exceptional adsorption capacities, 442.48 mg/g for cephalexin and up to 860 mg/g for tetracycline, surpassing conventional adsorbents like activated carbon. This review integrates experimental findings and density functional theory modelling to elucidate dominant antibiotic-MOF interaction mechanisms, including electrostatic attraction, π–π stacking, hydrogen bonding, Lewis acid-base coordination, and hydrophobic effects, offering molecular-level insight into adsorption phenomena. Key challenges, including hydrolytic instability, metal ion leaching, performance reduction in complex matrices, regeneration inefficiencies, and the limited representativeness of single-compound studies in predicting field-scale behavior, are critically evaluated. By linking mechanistic understanding with operational challenges, this work provides a targeted roadmap for developing water-stable, regenerable MOFs capable of delivering scalable and sustainable antibiotic remediation in diverse and challenging wastewater environments.