Computational Assessments of an Iron-Doped Graphene Surface for the Drug Delivery of Thiotepa Anticancer: Evaluating Structural and Electronic Features

Density functional theory (DFT) based computational assessments were performed to examine the benefits of employing an iron-doped graphene (IDG) surface for the drug delivery of thiotepa (TEP) anticancer. The parental IDG and TEP models were optimized, and their stabilized structures were combined with each other to make IDG-TEP complexes during the re-optimization calculations. Two configurations, A and B, were found for the complex models by the relaxation of each of sulfur or nitrogen atom of TEP towards the IDG surface. Although the Fe…S interaction of A configuration was the strongest interaction in the two configurations, the results indicated a higher strength for the B configuration with three Fe…N interactions. Additionally, the evaluated features of molecular orbitals analyses indicated significant variation among the models from the single to complex states, in which the results were found to be learned about the occurrence of electronic transferring processes. To summarize the results of this work, formations of IDG-TEP complexes in both A and B configurations could be proposed for further investigations in the fields of drug delivery processes, in which the IDG could work in the roles of careers and identifiers for the adsorbed TEP substance.

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