The adsorption of drugs on nanoplastics has severe biological impact

Author(s):Show less -

Dick, Leonard ; Batista, Patrick R. ; Zaby, Paul ; Manhart, Gabriele ; Kopatz, Verena ; Kogler, Lukas ; Pichler, Verena ; Grebien, Florian ; Bakos, Vince ; Plosz, Benedek G. ; Kolev, Nikola Zlatkov ; Kenner, Lukas ; Kirchner, Barbara ; Holloczki, Oldamur

• Document type: Journal article
• Source: SCIENTIFIC REPORTS; v. 14, n. 1, p. 17-pg., 2024-10-28.

Abstract

Micro- and nanoplastics can interact with various 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 clearly superior to the other, obtaining 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 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, the biological activity of tetracycline drops significantly in the presence of PS particles. 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 the selected cases persisted in water indicating that the aggregates may be stable also in more realistic environments. In summary, our data show that the interaction of micro- and nanoplastics with drugs can alter drug absorption, facilitate drug transport to new locations, and increase local antibiotic concentrations, potentially attenuating antibiotic effect and at the same time promoting antibiotic resistance. (AU)

• FAPESP's process: 21/09687-5 - Assessment of conformational preferences on fluorine-containing molecules and study of transmission pathway for JFH couplings using Car-Parrinello molecular dynamics
• Grantee: Patrick Rodrigues Batista
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 20/10246-0 - Nuclear magnetic resonance spectroscopy: from pulse sequences to structural assignments
• Grantee: Claudio Francisco Tormena
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 23/00531-8 - Assessment of the solvent effect on the organic reaction mechanisms through ab initio molecular dynamics simulations
• Grantee: Patrick Rodrigues Batista
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor