The adsorption of drugs on nanoplastics has severe biological impact.

Autor: Dick L; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4 6, 53115, Bonn, Germany.; Department of Colloid Chemistry, Max Planck Institute of Colloids and Interfaces, Am Mühlenberg 1, 14476, Potsdam, Germany., Batista PR; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4 6, 53115, Bonn, Germany.; Institute of Chemistry, University of Campinas, Monteiro Lobato, 270, Cidade Universitária, 13083-862, Campinas, São Paulo, Brazil., Zaby P; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4 6, 53115, Bonn, Germany., Manhart G; Medical Biochemistry, Department for Biological Sciences and Pathobiology, University of Veterinary Medicine Vienna, 1210, Vienna, Austria.; CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences, 1090, Vienna, Austria., Kopatz V; Department for Experimental and Laboratory Animal Pathology, Medical University of Vienna, Clinical Institute of Pathology, 1090, Vienna, Austria.; Center for Biomarker Research in Medicine (CBmed GmBH), microOne, 8010, Graz, Austria.; Department for Radiation Oncology, Medical University of Vienna, 1210, Vienna, Austria.; Comprehensive Cancer Center Vienna, Medical University of Vienna, 1090, Vienna, Austria., Kogler L; Center for Biomarker Research in Medicine (CBmed GmBH), microOne, 8010, Graz, Austria.; Department of Biomedical Imaging and Image-guided Therapy, Medical University of Vienna, 1090, Vienna, Austria.; Division of Pharmaceutical Chemistry, University of Vienna, 1090, Vienna, Austria., Pichler V; Center for Biomarker Research in Medicine (CBmed GmBH), microOne, 8010, Graz, Austria.; Division of Pharmaceutical Chemistry, University of Vienna, 1090, Vienna, Austria., Grebien F; Medical Biochemistry, Department for Biological Sciences and Pathobiology, University of Veterinary Medicine Vienna, 1210, Vienna, Austria.; CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences, 1090, Vienna, Austria.; St. Anna Children's Cancer Research Institute (CCRI), 1090, Vienna, Austria., Bakos V; Department of Chemical Engineering, University of Bath, Claverton Down, Bath, BA2 7AY, UK.; Department of Applied Biotechnology and Food Science, Budapest University of Technology and Economics, Műegyetem rkp. 3, 1111, Budapest, Hungary., Plósz BG; Department of Chemical Engineering, University of Bath, Claverton Down, Bath, BA2 7AY, UK., Kolev NZ; Department of Molecular Biology, Umeå University, Umeå, Sweden., Kenner L; Department for Experimental and Laboratory Animal Pathology, Medical University of Vienna, Clinical Institute of Pathology, 1090, Vienna, Austria. lukas.kenner@meduniwien.ac.at.; Center for Biomarker Research in Medicine (CBmed GmBH), microOne, 8010, Graz, Austria. lukas.kenner@meduniwien.ac.at.; Comprehensive Cancer Center Vienna, Medical University of Vienna, 1090, Vienna, Austria. lukas.kenner@meduniwien.ac.at.; Christian Doppler Laboratory for Applied Metabolomics, Medical University of Vienna, 1090, Vienna, Austria. lukas.kenner@meduniwien.ac.at.; Unit of Laboratory Animal Pathology, University of Veterinary Medicine Vienna, 1210, Vienna, Austria. lukas.kenner@meduniwien.ac.at., Kirchner B; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4 6, 53115, Bonn, Germany. kirchner@thch.uni-bonn.de., Hollóczki O; Department of Physical Chemistry, Faculty of Science and Technology, University of Debrecen, Egyetem tér 1, 4032, Debrecen, Hungary. holloczki.oldamur@science.unideb.hu.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2024 Oct 28; Vol. 14 (1), pp. 25853. Date of Electronic Publication: 2024 Oct 28.
DOI: 10.1038/s41598-024-75785-4
Abstrakt: 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.
(© 2024. The Author(s).)
Databáze: MEDLINE
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