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.
| Original language | English |
|---|---|
| Article number | 25853 |
| Journal | Scientific Reports |
| Volume | 14 |
| Issue number | 1 |
| Early online date | 28 Oct 2024 |
| DOIs | |
| Publication status | Published - 31 Dec 2024 |
Data Availability Statement
All generated geometry-optimized NP and TC@NP structures are publicly available. The molecular dynamics trajectories analyzed for this study are available on request from O.H. or B.K. due to their size. All data sets resulting from the analyses of the geometrically optimized structures and the MD trajectories are also publicly available and stored on zenodo (https://doi.org/10.5281/zenodo.12167648).Funding
The financial support for O.H. by the National Research, Development and Innovation Office through the project OTKA-FK 138823 is gratefully acknowledged. Furthermore, O.H. is grateful for the support from the János Bolyai Research Scholarship of the Hungarian Academy of Sciences, and the ÚNKP-22-5 and ÚNKP-23-5 New National Excellence Program from the National Research, Development and Innovation Fund. The authors thank the Vienna Supercomputing Center and the Governmental Information Technology Development Agency (KIFÜ) for the CPU time that has been used for this project. This work was conducted within and (partly) funded through the project “microONE”. microONE is a COMET Module under the lead of CBmed GmbH (Graz, Austria; www.cbmed.at) within the COMET-Competence Centers for Excellent Technologies-program, funded by the Austrian federal ministries BMK and BMDW, as well as the provinces of Styria and Vienna, and managed by the Austrian Research Promotion Agency (FFG; www.ffg.at/en). LKe is supported by the Austrian Federal Ministry of Science, Research and Economy, the National Foundation for Research, Technology and Development, the Christian Doppler Research Association, as well as Siemens Healthineers, and the Austrian Science Fund (Grants FWF: P26011, P29251, P 34781 as well as the International PhD Program in Translational Oncology IPPTO 59.doc.funds). B.K. would like to thank Jonny Proppe for helpful discussion. This project was funded by the Deutsche Forschungsgemeinschaft (DFG,German Research Foundation) as part of the CRC 1639 NuMeriQS - project no. 511713970. P.R.B. would like to thank São Paulo Research Foundation (FAPESP) for financial support #2020/10246-0 and scholarship #2021/09687-5, #2023/00531-8; the National Laboratory for Scientific Computing (LNCC/MCTI, Brazil, SDumont supercomputer) for providing computational HPC resources. L.D. would like to thank the Max Planck institute of colloids and interfaces within the project “ERC Sys MoMA-STOR” (Grant Agreement No. 951513) for financial support.
ASJC Scopus subject areas
- General