Based on the DFT in a Wb97xd/6-311+G* level of theory, the interaction of thymine derivatives with BeO and CaO nanocages was investigated. It was found that adsorption energies of thymine molecules on the Be/Ca-O surface was around -43.16, -60.06 and -29.62, -50.71, -45.95, -30.27 kcal/mol, for thymine (TH1), 1-amino thymine (TH2) and thymine glycol (TH3), respectively and this result supported the drug's adsorption. Additionally, according to the FMOs and MEP studies, a charge transfer from TH's to nanocages. Additionally, both molecular orbitals demonstrate that the LUMO and HOMO are primarily found on the BeO's surface.
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| http://dx.doi.org/10.1016/j.saa.2023.123728 | DOI Listing |
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