Bionano Interactions: A Key to Mechanistic Understanding of Nanoparticle Toxicity

Abstract

The new paradigm in the assessment of toxicity of nanomaterials relies on a mechanistic understanding of the organism's response to an exposure to foreign materials from the initial, molecular level interactions to signaling and regulatory cascades. Here, we present a methodology to quantify the essential interactions at the bionano interface, which can be used in combination with the adverse outcome pathway analysis to build mechanism-based predictive schemes for toxicity assessments. We introduce a set of new, advanced descriptors of the nanomaterials, which refer to their ability to bind biomolecules and trigger the pathways via the molecular initiating events.

Using AOP-Wiki to support the ecotoxicological risk assessment of nanomaterials: first steps in the development of novel adverse outcome pathways

“…Therefore, identifying a typical NM-induced MIE may be demanding 9 and new descriptors for biomolecule interactions with NMs are likely to be needed. 22 Among the proposals for NM-specific MIEs are cellular attachment, cellular uptake via endocytotic processes and consequent lysosomal destabilization, which is linked to AOP 257: "Receptor mediated endocytosis and lysosomal overload leading to kidney toxicity" and AOP 144: "Endocytic lysosomal uptake leading to liver fibrosis". In terms of potential MIEs related to interactions of NMs with biomolecules, we can consider here the disruption of lung surfactant functionality and lipid peroxidation.…”

“…Therefore, identifying a typical NM-induced MIE may be demanding 9 and new descriptors for biomolecule interactions with NMs are likely to be needed. 22…”

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

“…This ranking constitutes a unique fingerprint of the material's surface, which can be related to its activity toward food components. Using the same bottom-up approach, one can engineer an ultra-CG model [united AA (UAA)] that closely reproduces the total protein-protein interaction energy profiles obtained in the united-atom (UA) model (Power et al 2020). The UAA model typically requires 5 to 30 UAAs to capture the geometry and reproduce the adsorption characteristics of the original protein.…”