▎ 摘　　要

Recent findings have shown that the controlled release of anesthetic molecules via adsorption by nano -materials is a promising approach to prolonging the effects of local anesthesia. In this work, we have addressed the interactions between graphene and the best-known dental anesthetic molecules: novo-caine, lidocaine, and articaine, intending to contribute to developing drug-carrier agents suitable for pain management. A computational study employing various atomistic calculations has been performed to understand in detail how typical representatives of dental anesthetic molecules interact with graphene. The combination of quantum mechanical calculations and molecular dynamics simulations was applied to identify and quantify the non-covalent interactions between graphene and selected anesthetic mole-cules. Periodic density-functional tight-binding (DFTB) calculations were used to obtain ground state geometries of the system consisting of graphene and adsorbing molecule and calculate the binding ener-gies. Density functional theory (DFT) calculations were used to identify and quantify noncovalent inter-actions between graphene and adsorbing molecules. Last but not least, molecular dynamics simulations were performed to investigate interactions in water medium, which is important for biomedical applica-tions. It was found that the most prominent prolongation of the anesthetic effect via adsorption by gra-phene could be potentially achieved in the case of articaine.(c) 2022 Elsevier B.V. All rights reserved.