Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

In view of the research-substantiated comparative efficiency of nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying the comparative efficiency of transition metal (Au, Os, and Pt)-decorated B12N12 nanocages in the adsorption of fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered for cancers of the breast, colon, rectum, and cervix. Three different metal-decorated nanocages interacted with 5Fu drug at the oxygen (O) and fluorine (F) sites, resulting in six adsorbent-adsorbate systems whose reactivity and sensitivity were investigated using density functional theory computation at the B3LYP/def2TZVP level of theory with special emphasis on the structural geometry, electronic, and topology analysis as well as the thermodynamic properties of the systems. While the electronic studies predicted Os@F as having the lowest an Egp -11.9 d most favorable and Ead of 1.3306 eV and kcal/mol, respectively, the thermodynamic evaluation showed Pt@F to have the most favorable thermal energy (E), heat capacity (Cp), and entropy (Delta S) values as well as negative Delta H and Delta G while the adsorption studies showed that the greatest degree of chemisorption with Ead magnitude of-204.5023 kcal/mol was observed in energies ranging from -12.0 to 138.4 kcal/mol with Os@F and Au@F at the lower and upper borders. The quantum theory of atoms in molecules results show that the six systems had noncovalent interactions as well as a certain degree of partial covalency but none showed covalent interaction while the noncovalent interaction analysis corroborated this by showing that the six systems had favorable interactions, though of varying degrees, with very little trace of steric hindrance or electrostatic interactions. Overall, the study showed that notwithstanding the good performance of the six adsorbent systems considered, the Pt@F and Os@F showed the most favorable potential for the delivery of 5Fu.

Automated summary

This study aims to compare the efficiency of transition metal-decorated B12N12 nanocages in the adsorption of fluorouracil for anticancer drug delivery. The electronic and thermodynamic properties of six adsorbent-adsorbate systems were investigated using density functional theory computation. The results showed that Pt@F and Os@F exhibited the most favorable potential for the delivery of fluorouracil.