Abstract
We undertook density functional theory (DFT) computations for evaluating the capability of a B3O3 monolayer as a carrier for delivering cyclophosphamide (CP). Also, the properties of CP, the B3O3 monolayer carrier, and those of the complex of the CP-B3O3 monolayer were measured for determining the efficacy of the B3O3 monolayer as a carrier of CP. The interaction between the monolayer and CP demonstrated that the adsorption of CP over the monolayer is favorable in terms of energy and the adsorption energy ranged from −7.89 to −43.11 kcal/mol and −5.02 to −32.66 kcal/mol in the gas phase and in the water media respectively. Moreover, the change in the band gap of the B3O3 monolayer was considerable. According to frontier molecular orbital (FMO) analysis which was also confirmed by the results of NBO, the excitation from the HOMO to the LUMO involved charge transport from CP to the B3O3 monolayer. We can conclude that the B3O3 monolayer can be utilized as a highly efficient carrier for delivering CP.
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