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Adsorption of drugs on nanoplastics: Modeling challenges and experimental proof
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Researchers investigated the adsorption of the antibiotic tetracycline onto four nanoplastic types — polyethylene, polypropylene, polystyrene, and nylon 6,6 — using computational chemical modeling combined with experimental validation. The study reveals that modeling nanoplastic-drug interactions requires careful conformation sampling and highlights the potential for these aggregates to alter both drug bioavailability and microplastic toxicity.
Abstract Micro- and nanoplastics can interact with a variety of biologically active compounds forming aggregates of which the effects have yet to be understood. To this end, it is vital to characterize these aggregates of key compounds and micro- and nanoplastics. In this study, we examined the adsorption of the antibiotic tetracycline on four different nanoplastics, made of polyethylene (PE), polypropylene (PP), polystyrene (PS), and nylon 6,6 (N66) through chemical computation. Two separate approaches were employed to generate relevant conformations of the tetracycline-plastic complexes. In the first approach, we folded the plastic particle from individual polymer chains in the presence of the drug through multiple separate simulated annealing setups. In the second, more biased, approach, the neat plastic was pre-folded through simulated annealing, and the drug was placed at its surface in multiple orientations. The former approach was found to be clearly superior to the other, being able to obtain lower energy conformations even with the antibiotic buried inside the plastic particle. Quantum chemical calculations on the structures revealed that the adsorption energies show a trend of of decreasing affinity to the drug in the order of N66 > PS > PP > PE. In vitro experiments on tetracycline-sensitive cell lines demonstrated that, in qualitative agreement with the calculations, in the presence of PS particles the biological activity of tetracycline drops significantly. Preliminary molecular dynamics simulations on two selected aggregates with each plastic served as first stability test of the aggregates under influence of temperature and in water. We found that all of the selected cases persisted in water indicating that the aggregates may be stable also in more realistic environments.
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The adsorption of drugs on nanoplastics has severe biological impact
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Researchers used computational chemistry to examine how the antibiotic tetracycline adsorbs onto four different types of nanoplastics — polyethylene, polypropylene, polystyrene, and nylon. They found that nylon nanoplastics showed the strongest binding affinity for tetracycline, and these drug-plastic aggregates had significant biological impacts. The study suggests that nanoplastics carrying adsorbed pharmaceuticals could amplify health risks compared to either contaminant alone.
Adsorption of tetracyclines onto polyethylene microplastics: A combined study of experiment and molecular dynamics simulation
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The adsorption of three tetracycline antibiotics (TC, CTC, and OTC) onto polyethylene microplastics was studied in aqueous solution through a combination of batch experiments and computational modeling. Results showed that hydrophobic interactions and surface properties of PE microplastics drive tetracycline adsorption, contributing to antibiotic accumulation on environmental plastic debris.
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Researchers used computer simulations to study how microplastics interact with common antibiotics at the molecular level. They found that polystyrene microplastics had a stronger ability to adsorb antibiotics than polypropylene, and that aging of the plastic surfaces enhanced adsorption capacity. The study provides evidence that microplastics can serve as carriers for antibiotic pollutants in the environment, potentially spreading contamination further.
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Using computational chemistry (Density Functional Theory), researchers modeled how polystyrene and polylactic acid nanoplastics interact chemically with two common antibiotics — metronidazole and ciprofloxacin. They found that nanoplastics can act as carriers for these drugs, potentially transporting antibiotics into cells or environments where they would not normally reach — a dynamic sometimes called the "Trojan Horse" effect. This study adds evidence that nanoplastics do not just physically clutter the environment but can chemically alter how other pollutants behave.
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