Different functional groups of carbon dots influence the formation of protein crowns and pepsin characteristic in vitro digestion

Application of nanomaterials (NMs) in agriculture poses an ingestion risk to humans and may affect the digestive process. Different fates of NMs with differential charges in the gastrointestinal tract should be considered. In this study, the interaction between three carbon dots (CDs) carried with different functional groups (–NH2, –OH, and –COOH) and pepsin was analyzed through an in vitro digestion model. The results showed that CDs significantly reduced pepsin activity. Among them, CDs–NH2 had the greatest effect, following by CDs–OH, and CDs–COOH. Besides, molecular docking demonstrated the specific binding site of CDs to pepsin, while the most stable binding energy (–8.10 kcal/mol) was formed between CDs–NH2 and pepsin. Further, CDs formed a nanomaterial–protein crown structure with pepsin. The present study enriches the functional group properties of CDs in the digestion and provides new ideas for the potential human health of NMs.