Abstract
The potential of exohedral metalloborospherene (Na@B40, Mg@B40, Fe@B40, Fe4@B40 and Fe6@B40) for delivery of anti-cancer 5-fluorouracil (5FU) have been investigated using DFT calculations. The NBO analysis, statistical thermodynamics, PDOS characteristics, NCI and QTAIM descriptors of these systems were investigated to analyze the interaction process. UV–visible electronic absorption spectra in the gas and aqueous phases were simulated using TD-DFT calculations.In addition, to examine the drug-loading capacity and biocompatibility, up to six 5FU molecules can be attached to Fe6@B40. The solvent effects tend to lower the 5FU adsorption energies to be easily released from nanocages. The greater polarizability and first hyperpolarizability of the 5FU@[Mg@B40], (5FU)4@[Fe4@B40] and (5FU)6@[Fe6@B40] systems imply their applications in photonic and extremely effective to improve the NLO performance. These theoretical identifications can provide new insights and guidelines for the future experimental researchers to promote the synthesis and application of metalloborospherenes (Fe4@B40 and Fe6@B40) in drug-loading capacity.
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