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Transport of Emerging Contaminants Through Cell Lipid Membranes in Aquatic Systems
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DOI：10.1007/s40726-026-00419-4.png)
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Abstract
En 中文
Growing concern regarding ecological risks of emerging contaminants (ECs) has highlighted the cell membrane as the primary barrier to cellular ingestion and a critical determinant of cytotoxicity. This paper systematically reviewed computational and experimental studies in the literature related to the transport of ECs across cell lipid membranes, as well as the induced cell damage and toxicity effects. Interaction energies (ΔG_binding, ΔG_trans and ΔG_ads) and diffusion coefficient are key thermodynamic and kinetic parameters governing the transmembrane processes. Cell membrane structures and the pollutant properties together determine the interaction energies. The lateral diffusion coefficients ( $$\:{\text{D}}_{\text{L}}$$ ) of cell lipid membranes ranged from 0.62 × 10⁻8 cm²/s to 58.2 × 10⁻8 cm2/s. Interactions between the ECs and phospholipid headgroup of the cell lipid membranes tend to increase $$\:{\text{D}}_{\text{L}}$$ , whereas lower $$\:{\text{D}}_{\text{L}}$$ values are expected as ECs interact with the hydrophobic tail chains inside the cell lipid membranes. Fluorescence anisotropy, lactate dehydrogenase release, reactive oxygen species and glutathione content are commonly used experimental methods for transmembrane studies. Data from these experiments suggest that higher fluidity of the cell lipid membrane generally promotes transmembrane migration, which hinges on the concentration of ECs. The transport behavior of ECs are closely tied to cytotoxicity effects on cells and microorganisms. There is a need to integrate the computational and experimental data characterizing the kinetic and thermodynamic factors of the transmembrane processes into toxicology and epidemiology studies.A dynamic quantitative structure-activity relationship (QSAR) model is therefore proposed by combining the parameters of transmembrane processes with molecular descriptors. This novel QSAR model is expected to provide advanced predictability and interpretability for toxicity effects and mechanisms.
Keywords:
Cell lipid membranes
Transmembrane processes
Emerging contaminants
Molecular dynamics simulation
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