Abstract
One of main causes of human death is cancer, and for its treatment, a theranostics approach is necessary. In order to study drug delivery system of nitrosourea (NU) anti-cancer by using of zinc carbide nanosheet (ZnC3NS), density functional theory calculations have been performed. The topological, electronic, adsorption energies, charge transfer and drug release of NU@ZnC3NS were calculated. The obtained adsorption energy for NU@ZnC3NS is −1.23 eV. For the comparative investigation of interaction attributes of NU anticancer drug in ZnC3NS, frontier molecular orbitals, charge distribution, and electronic features were analyzed. In addition, natural bond orbital analysis indicated that charge transfer from NU to ZnC3NS has occurred. In NU@ZnC3NS complex, solvent effects are inclined to decrease binding energy of NU. The results indicate that NU can be easily protonated in tumor tissues, which facilitate NU to release from ZnC3NS. This is the first study to show that ZnC3NS is proper candidate for drug delivery of multiple NU. Therefore, we can utilize the ZnC3 nanocarrier as promising material to delivery of (NU) anti-cancer.
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