Distinguishing the nanoplastic–cell membrane interface by polymer type and aging properties: translocation, transformation and perturbation

Li, Lingzhi; Li, Shixin; Xu, Yan; Ren, Luyao; Yang, Lin; Liu, Xia; Dai, Yanhui; Zhao, Jian; Yue, Tongtao

doi:10.1039/d2en00800a

Cited by 22 publications

(7 citation statements)

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“…Studies have shown that MPs readily interact with cell membranes due to their hydrophobic nature and acquire favorable contacts with hydrophobic lipid tails, thus leading to MPs directly piercing through the membrane, then interacting with proteins in the cell [ 88 ]. The 2D distribution of important amino-acid residues of the AChR that binds to the 5-polymer SBR was mapped using freshwater nematodes, snails, shrimp, and freshwater fish, respectively, using the amino-acid residue-analysis tool of the Discovery Studio 2020 software ( Figure 1 ).…”

Section: Resultsmentioning

confidence: 99%

Exploring the Potential Hormonal Effects of Tire Polymers (TPs) on Different Species Based on a Theoretical Computational Approach

Wang

Yang

et al. 2023

Polymers

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Tire polymers (TPs) are the most prevalent type of microplastics and are of great concern due to their potential environmental risks. This study aims to determine the toxicity of TPs with the help of molecular-dynamics simulations of their interactions with receptors and to highlight the differences in the toxicity characteristics of TPs in different environmental media (marine environment, freshwater environment, soil environment). For this purpose, five TPs—natural rubber, styrene–butadiene rubber (SBR), butadiene rubber, nitrile–butadiene rubber, and isobutylene–isoprene rubber—were analyzed. Molecular-dynamics calculations were conducted on their binding energies to neurotoxic, developmental, and reproductive receptors of various organisms to characterize the toxic effects of the five TPs. The organisms included freshwater species (freshwater nematodes, snails, shrimp, and freshwater fish), marine species (marine nematodes, mussels, crab, and marine fish), and soil species (soil nematodes, springtails, earthworms, and spiders). A multilevel empowerment method was used to determine the bio-toxicity of the TPs in various environmental media. A coupled-normalization method–principal-component analysis–factor-analysis weighting method—was used to calculate the weights of the TP toxicity (first level) categories. The results revealed that the TPs were the most biologically neurotoxic to three environmental media (20.79% and 10.57% higher compared with developmental and reproductive toxicity, respectively). Regarding the effects of TPs on organisms in various environmental media (second level), using a subjective empowerment approach, a gradual increase in toxicity was observed with increasing trophic levels due to the enrichment of TPs and the feeding behavior of organisms. TPs had the greatest influence in the freshwater-environment organisms according to the subjective empowerment approach employed to weight the three environmental media (third level). Therefore, using the minimum-value method coupled with the feature-aggregation method, the interval-deflation method coupled with the entropy-weighting method, and the standard-deviation normalization method, the three toxicity characteristics of SBR in three environmental media and four organisms were determined. SBR was found to have the greatest impact on the overall toxicity of the freshwater environment (12.38% and 9.33% higher than the marine and soil environments, respectively). The greatest contribution to neurotoxicity (26.01% and 15.95% higher than developmental and reproductive toxicity, respectively) and the greatest impact on snails and shrimp among organisms in the freshwater environment were observed. The causes of the heterogeneity of SBR’s toxicity were elucidated using amino-acid-residue analysis. SBR primarily interacted with toxic receptors through van der Waals, hydrophobic, π-π, and π-sigma interactions, and the more stable the binding, the more toxic the effect. The toxicity characteristics of TMPs to various organisms in different environments identified in this paper provide a theoretical basis for subsequent studies on the prevention and control of TMPs in the environment.

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Section: Resultsmentioning

confidence: 99%

Exploring the Potential Hormonal Effects of Tire Polymers (TPs) on Different Species Based on a Theoretical Computational Approach

Wang

Yang

et al. 2023

Polymers

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“…Schematic illustration of multiple pathways of NP–cell membrane interactions for NPs of various physicochemical properties. Reproduced with permission from ref . Copyright 2023 Royal Society of Chemistry.…”

Section: Elucidating Nanotoxicity Mechanisms By Molecular Simulationsmentioning

confidence: 99%

Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation

et al. 2023

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Decades of nanotoxicology research have generated extensive and diverse data sets. However, data is not equal to information. The question is how to extract critical information buried in vast data streams. Here we show that artificial intelligence (AI) and molecular simulation play key roles in transforming nanotoxicity data into critical information, i.e., constructing the quantitative nanostructure (physicochemical properties)–toxicity relationships, and elucidating the toxicity-related molecular mechanisms. For AI and molecular simulation to realize their full impacts in this mission, several obstacles must be overcome. These include the paucity of high-quality nanomaterials (NMs) and standardized nanotoxicity data, the lack of model-friendly databases, the scarcity of specific and universal nanodescriptors, and the inability to simulate NMs at realistic spatial and temporal scales. This review provides a comprehensive and representative, but not exhaustive, summary of the current capability gaps and tools required to fill these formidable gaps. Specifically, we discuss the applications of AI and molecular simulation, which can address the large-scale data challenge for nanotoxicology research. The need for model-friendly nanotoxicity databases, powerful nanodescriptors, new modeling approaches, molecular mechanism analysis, and design of the next-generation NMs are also critically discussed. Finally, we provide a perspective on future trends and challenges.

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“…Particle-based simulation techniques have been widely used to model the penetration, accumulation, and spontaneous translocation of small nanoparticles in lipid membranes. − It has been shown that passive diffusion can result in the trapping of nanoplastics in the hydrophobic core of the bilayer. − A very recent coarse-grained molecular dynamics study using the MARTINI force field comprehensively investigated the biomembrane interaction of nanoplastics of five representative polymer types and three aging properties. The simulations revealed that interfacial processes, including nanoplastic translocation, shape transformation, and membrane perturbation, are governed by the competition of polymer–polymer and polymer–lipid interactions . Despite extensive research on the interactions between anisotropic nanoparticles and cell membranes, − only a handful of previous studies explore the dynamics of colloid–membrane interaction in the context of environmentally relevant nanoplastics, possessing unique characteristics of irregular shape and specific surface chemistry.…”

Section: Introductionmentioning

confidence: 99%

“…The simulations revealed that interfacial processes, including nanoplastic translocation, shape transformation, and membrane perturbation, are governed by the competition of polymer−polymer and polymer−lipid interactions. 39 Despite extensive research on the interactions between anisotropic nanoparticles and cell membranes, 40−46 only a handful of previous studies explore the dynamics of colloid−membrane interaction in the context of environmentally relevant nanoplastics, possessing unique characteristics of irregular shape and specific surface chemistry. Moreover, most studies have focused on membrane insertion or translocation of a single particle or membrane-mediated assembly of multiple particles.…”

Section: ■ Introductionmentioning

confidence: 99%

Effects of Shape on Interaction Dynamics of Tetrahedral Nanoplastics and the Cell Membrane

Yong

2023

J. Phys. Chem. B

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Cellular uptake of nanoplastics is instrumental in their environmental accumulation and transfer to humans through the food chain. Despite extensive studies using spherical plastic nanoparticles, the influence of the morphological characteristics of environmentally released nanoplastics is understudied. Using dissipative particle dynamics simulations, we modeled the interactions between a cell membrane and hydrophobic nanotetrahedra, which feature high shape anisotropy and large surface curvature seen for environmental nanoplastics. We observe robust uptake of nanotetrahedra with sharp vertices and edges by the lipid membrane. Two local energy minimum configurations of nanotetrahedra embedded in the membrane bilayer were identified for particles of large sizes. Further analysis of particle dynamics within the membrane shows that the two interaction states exhibit distinct translational and rotational dynamics in the directions normal and parallel to the plane of the membrane. The membrane confinement significantly arrests the out-of-plane motion, resulting in caged translation and subdiffusive rotation. While the in-plane diffusion remains Brownian, we find that the translational and rotational modes decouple from each other as the particle size increases. The rotational diffusion decreases by a greater extent compared to the translational diffusion, deviating from the continuum theory predictions. These results provide fundamental insights into the shape effect on the nanoparticle dynamics in crowded lipid membranes.

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Distinguishing the nanoplastic–cell membrane interface by polymer type and aging properties: translocation, transformation and perturbation

Abstract: Nanoscale plastics being ubiquitous in the environment can cross biological barriers primarily through interactions with the cell membrane, yet there remains a lack of knowledge about the mechanisms regulating the...

Cited by 22 publications

References 98 publications

Exploring the Potential Hormonal Effects of Tire Polymers (TPs) on Different Species Based on a Theoretical Computational Approach

Exploring the Potential Hormonal Effects of Tire Polymers (TPs) on Different Species Based on a Theoretical Computational Approach

Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation

Effects of Shape on Interaction Dynamics of Tetrahedral Nanoplastics and the Cell Membrane

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