Drug delivery assessment of an iron-doped fullerene cage towards thiotepa anticancer drug

Abstract

• Features of thiotepa (TP) anticancer drug and a fullerene (F) cage were investigated. • Two configurations of complex models were recognized through relaxation of N head and S heads. • The strength of TPN@F model was higher than the strength of TPS@F model. • The F cage could work for protecting delivery of TP anticancer. • The employed F cage mode was seen suitable for working in the drug delivery process of TP anticancer. This work was performed to analyze structural features of thiotepa (TP) anticancer drug and its complexation with a model of iron-doped fullerene (F) cage by the importance of investigating anticancer drugs for developing more efficient methods of medications. To this aim, the molecular systems were investigated before and after complexation, in which two models of TPN@F and TPS@F complexes were obtained based on the configurations of relaxed TP towards the Fe atom through N head and S head. The strength of TPN@F complex was seen higher than that of the TPS@F complex, in which the evaluated features of quantum theory of atoms in molecules (QTAIM) and obtained energies all approved such achievement. The results indicated that the employed F model could work for adsorbing the TP drug besides showing the ability of sensor application. Structural and electronic features of molecular models were analyzed to show details of such complexation processes for approaching the drug delivery assessments. As a consequence, the proposed model was seen suitable for working in the protected drug delivery of TP anticancer. All results of this work were evaluated by performing density functional theory (DFT) calculations on singular and complex forms of molecular structures.