Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment

The widespread use of β-blockers such as metoprolol (MET), nadolol (NAD), and pindolol (PIN) in cardiovascular therapy has led to their frequent detection as persistent water pollutants, raising concerns for environmental and public health. Developing effective and sustainable removal strategies is therefore of growing importance. Polymethyl methacrylate (PMMA) has recently attracted attention as a potential filtration material due to its favourable adsorption properties. In this study, we employ a multiscale computational approach, combining quantum mechanical calculations based on extended tight-binding, density functional theory, and time-dependent DFT with molecular dynamics simulations, to systematically investigate the interactions between PMMA and the selected β-blockers and to evaluate the influence of water as a solvent. Quantum mechanical calculations reveal strong attractive interactions between PMMA and all β-blockers, with the strongest binding observed for the PMMA-PIN system. The presence of water decreases the interaction strength but maintains a considerable level of affinity between PMMA and β-blockers. Molecular dynamics simulations were employed to explore the interactions of β-blockers within a pure PMMA matrix, providing realistic insights into polymer–drug interactions, and within aqueous PMMA environments. This study offers a molecular-level understanding of PMMA’s potential environmental role in interacting with pharmaceutical pollutants.