Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface

Abstract

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.

Theoretical Study on the Photoemission Performance of a Transmission Mode In0.15Ga0.85As Photocathode in the Near-Infrared Region

“…The DOS of Al 0.63 Ga 0.37 As is shown in Figure 3d, which demonstrates that the VBM is mainly attributed to Al 3p , As 4p , and Ga 4p states. The CBM is a mixture of Al 3s , Al 3p , Ga 4s , and Ga 4p states, in accordance with previous reports [36,37].…”