The interaction of Cyclophosphamide anti-cancer drug with Graphene nanosheets: A firstprinciple study

This project aims to investigate, the adsorption and detection of the cyclophosphamide molecule ongraphene nanosheets. All calculations are done with density functional theory (DFT/WB۹۷XD) and ۶-۳۱۱G (d)basis set by Gaussian ۱۶ software. After optimization of all selected structures, the quantum parameters,adsorption energy, HOMO, and LUMO orbitals, RDG plots are calculated and results are analyzed. The values ofenthalpy and adsorption energy in all adsorption models are negative, which shows that the adsorption processis exothermic in all models. Also, the Gibbs free energy is negative in most adsorption models, which indicatesthe spontaneity of the adsorption process in these models. The results of RDG show that the adsorption ofcyclophosphamide on the graphene nanosheets is van der Waals type. The results of this study indicate that Gnanosheets can be a good choice for adsorbing and detecting cyclophosphamide

کلیدواژه ها:

Graphene ، Cyclophosphamide ، Density Function Theory