Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights

The adsorption of pyrazinamide (PZA) drug by the assistance of FeC₂₀, FeC₁₉, and FeC₁₈ iron-decorated metallofullerenes were analyzed using density functional theory (DFT) calculations regarding the drug delivery developmental issues. Formations of PZA@FeC₂₀, PZA@FeC₁₉, and PZA@FeC₁₈ conjugated systems were analyzed by the structural and electronic features. Meaningful adsorption strengths were found for the models with a priority of PZA@FeC₂₀ conjugation formation with an exterior iron atom of the metallofullerene. Three configurations were found for each conjugation mainly along with the existence of O…Fe and O…N interactions and a complementary H…C interaction. Hence, the conjugated systems could show a suitable “recovery time” for providing the sensing function along with the changes of “conductance rate” levels. Indeed, the results indicated the formation of observable conjugated systems, in which the conjugations and configurations could be employed regarding a customization towards the drug delivery of PZA antibiotic in a smart mode.