The lack of systematic structural resolution makes it difficult to build specific transition-metal-atom-doped carbonized polymer dots (TMA-doped CPDs). Herein, the structure-activity relationship between Cu atoms and CPDs was evaluated by studying the peroxidase-like properties of GluÀ CuÀ CPDs prepared by using copper glutamate (Glu) with a CuÀ N 2 O 2 initial structure. The results showed that the Cu atoms bound to GluÀ CuÀ CPDs in the form of CuÀ N 2 C 2 , indicating that CuÀ O bonds changed into CuÀ C bonds under hydrothermal conditions. This phenomenon was also observed in other copper-doped CPDs. Moreover, the carboxyl and amino groups content decreased after copper-atom doping. Theoretical calculations revealed a dual-site catalytic mechanism for catalyzing H 2 O 2 . The detection of intracellular H 2 O 2 suggested their application prospects. Our study provides an in-depth understanding of the formation and catalytic mechanism of TMA-doped-CPDs, allowing for the generation specific TMA-doped-CPDs.

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The lack of systematic structural resolution makes it difficult to build specific transition-metal-atom-doped carbonized polymer dots (TMA-doped CPDs). Herein, the structure-activity relationship between Cu atoms and CPDs was evaluated by studying the peroxidase-like properties of GluÀ CuÀ CPDs prepared by using copper glutamate (Glu) with a CuÀ N 2 O 2 initial structure. The results showed that the Cu atoms bound to GluÀ CuÀ CPDs in the form of CuÀ N 2 C 2 , indicating that CuÀ O bonds changed into CuÀ C bonds under hydrothermal conditions. This phenomenon was also observed in other copper-doped CPDs. Moreover, the carboxyl and amino groups content decreased after copper-atom doping. Theoretical calculations revealed a dual-site catalytic mechanism for catalyzing H 2 O 2 . The detection of intracellular H 2 O 2 suggested their application prospects. Our study provides an in-depth understanding of the formation and catalytic mechanism of TMA-doped-CPDs, allowing for the generation specific TMA-doped-CPDs.

Graphene and its derivatives are frequently used in cancer therapy, and there has been widespread interest in improving the therapeutic efficiency of targeted drugs. In this paper, the geometrical structure and electronic effects of anastrozole(Anas), camptothecin(CPT), gefitinib (Gefi), and resveratrol (Res) on graphene and graphene oxide(GO) were investigated by density functional theory (DFT) calculations and molecular dynamics (MD) simulation. Meanwhile, we explored and compared the adsorption process between graphene/GO and four drug molecules, as well as the adsorption sites between carriers and payloads. In addition, we calculated the interaction forces between four drug molecules and graphene. We believe that this work will contribute to deepening the understanding of the loading behaviors of anticancer drugs onto nanomaterials and their interaction.

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