The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach.

ABSTRACT: Microplastics (MPs) and nanoplastics (NPs) have emerged as major environmental pollutants due to their persistence, widespread distribution, and ability to interact with organic contaminants, including antibiotics. This study employs molecular dynamics (MD) simulations to investigate the adsorption mechanisms of three commonly used antibiotics-ciprofloxacin, amoxicillin, and tetracycline-on two types of non-biodegradable microplastics: polypropylene (PP) and polystyrene (PS). Furthermore, the impact of microplastic aging, simulated by introducing oxidized and hydrophilic functional groups, on adsorption efficiency and interaction mechanisms has been explored. The total interaction energy of ciprofloxacin on polystyrene increased from - 121.57 kJ/mol (pristine) to -242.04 kJ/mol (aged), whi

SUBMITTER: Abdollahi S 

PROVIDER: S-EPMC12289922 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature