Abstract
Graphene quantum dots (GQDs) have garnered significant attention across numerous fields due to their ultrasmall size and exceptional properties. However, their extensive applications may lead to environmental exposure and subsequent uptake by humans. Yet, conflicting reports exist regarding the potential toxicity of GQDs based on experimental investigations. Therefore, a comprehensive understanding of GQD biosafety requires further microscopic and molecular-level investigations. In this study, we employed molecular dynamics (MD) simulations to explore the interactions between GQDs and graphene oxide quantum dots (GOQDs) with a protein model, the human intestinal fatty acid binding protein (HIFABP), that plays a crucial role in mediating the carrier of fatty acids in the intestine. Our MD simulation results reveal that GQDs can be adsorbed on the opening of HIFABP, which serves as an entrance for the fatty acid molecules into the protein's interior cavity. This adsorption has the potential to obstruct the opening of HIFABP, leading to the loss of its normal biological function and ultimately resulting in toxicity. The adsorption of GQDs is driven by a combination of van der Waals (vdW), π-π stacking, cation-π, and hydrophobic interactions. Similarly, GOQDs also exhibit the ability to block the opening of HIFABP, thereby potentially causing toxicity. The blockage of GOQDs to HIFABP is guided by a combination of vdW, Coulomb, π-π stacking, and hydrophobic interactions. These findings not only highlight the potential harmful effects of GQDs on HIFABP but also elucidate the underlying molecular mechanism, which provides crucial insights into GQD toxicology.