▎ 摘　　要

The adsorption of Ampyra, Cladribine, and Cyclophosphamide multiple sclerosis drugs on the surface of Ni-doped graphene nanosheet was investigated using DFT calculations in the liquid phase. The adsorption energies and some chemical properties like HOMO and LOMO energy levels, energy gap, chemical hardness, chemical potential, electrophilicity index, and dipole moment were assigned for different configurations of G-Ni-drug. The obtained negative values of adsorption energies for all considered G-Ni-drug complexes ranged from -25.16 to -110.77 Kcal mol(-1) which indicating the process of adsorption on the G-Ni surface was exothermic and thermodynamically favorable. The AIM analysis illustrated the existence of closed-shell interactions between the G-Ni nanosheet and drug molecules. Based on NBO outcomes, the drug molecules and G-Ni nanosheet behaved as donor and acceptor of the electron, respectively. The obtained results indicated that G-Ni had a stronger interaction with Clad drug and could be a prominent carrier for Clad drug.