Tailoring an iron-implemented graphene scaffold for trapping the seromycin drug using density functional theory calculations

Abstract

Tailoring a representative iron-implemented graphene scaffold for trapping the seromycin (Ser) drug was investigated in the current research work using density functional theory calculations. The models of graphene were in pure mode (Gr), an iron-doped mode (FGr), and a HEME-like mode (HGr) to trap the Ser substance along with the formation of interacting Ser@Gr, Ser@FGr, and Ser@HGr complexes. The models were stabilized and their structural and electronic features were evaluated. To this point, the complex models were found in the best state along with the formation of Ser@HGr complexes in comparison with other Ser@Gr and Ser@FGr complexes. Additionally, the tailored scaffolds showed benefits of approaching better detections for the formation of complexes from the singular scaffold or among the complexes. As a result, the idea of Ser trapping by the tailored graphene scaffold was confirmed to provide insights into the development of future drug delivery issues.