Chemical Engineering Program, Alberto Luiz Coimbra Institute for Graduate Studies and Research in Engineering (COPPE), Federal University of Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
Department of Sanitary and Environmental Engineering, Rio de Janeiro State University, Rio de Janeiro, RJ, Brazil.
PeerJ. 2022 Jul 25;10:e13618. doi: 10.7717/peerj.13618. eCollection 2022.
The continuous increase in the production of synthetic plastics for decades and the inadequate disposal of plastic waste have resulted in a considerable increase of these materials in aquatic environments, which has developed into a major environmental concern. In addition to conventional parameters, the relevance of the environmental monitoring of microplastics (MPs) and nanoplastics (NPs) has been highlighted by the scientific community due to the potential adverse effects these materials pose to the ecosystem as well as to human health. The literature has registered an increasing interest in understanding the mechanisms, at the molecular level, of the interaction between NPs and other compounds using molecular simulation techniques. The present review aims to: (i) summarize the force fields conventionally used to describe NPs by molecular simulations; (ii) discuss the effects of NPs in the structural and dynamical properties of biological membranes; (iii) evaluate how NPs affect the folding of proteins; (iv) discuss the mechanisms by which NPs adsorb contaminants from the environment. NPs can affect the secondary structure of proteins and change the lateral organization and diffusion of lipid membranes. As a result, they may alter the lipid digestion in the gastrointestinal system representing a risk to the assimilation of the nutrients by humans. The adsorption of contaminants on MPs and NPs can potentiate their harmful effects on human health, due to a possible synergism. Therefore, understanding the mechanisms involved in these interactions is crucial to predict dangerous combinations and outline action strategies that reduce negative impacts on ecosystems and human health. Depending on the chemical properties of contaminants and NPs, electrostatic and/or van der Waals interactions can be more relevant in explaining the adsorption process. Finally, we conclude by highlighting gaps in the literature and the critical aspects for future investigations.
几十年来，合成塑料产量的持续增加和塑料废物处理不当，导致这些材料在水生环境中的大量增加，这已成为一个主要的环境问题。除了常规参数外，由于这些材料对生态系统以及人类健康可能造成的潜在不利影响，科学界强调了对微塑料 (MPs) 和纳米塑料 (NPs) 的环境监测的相关性。文献中越来越关注使用分子模拟技术来了解 NPs 与其他化合物相互作用的分子水平机制。本综述旨在：(i) 总结分子模拟中通常用于描述 NPs 的力场；(ii) 讨论 NPs 对生物膜结构和动力学性质的影响；(iii) 评估 NPs 如何影响蛋白质的折叠；(iv) 讨论 NPs 从环境中吸附污染物的机制。NPs 可以影响蛋白质的二级结构，并改变脂质膜的侧向组织和扩散。因此，它们可能会改变胃肠道系统中的脂质消化，从而对人类营养物质的吸收构成风险。由于可能存在协同作用，污染物在 MPs 和 NPs 上的吸附会增强它们对人类健康的有害影响。因此，了解这些相互作用中涉及的机制对于预测危险组合和制定减少对生态系统和人类健康负面影响的行动策略至关重要。根据污染物和 NPs 的化学性质，静电和/或范德华相互作用可能更能解释吸附过程。最后，我们通过突出文献中的差距和未来研究的关键方面来总结。
