A DFT study on the possibility of delivery and detection of Ifosfamide phosphorus- substituted heterocyclic drug by graphene oxide derivatives

<title>Abstract</title> <p>This work presents a systematic DFT investigation of Ifosfamide phosphorus-substituted heterocyclic adsorption on pristine graphene and several graphene oxide nanosheets with distinct oxygen functionalities. Geometry optimization, adsorption energetics, charge-transfer analysis, FMO assessments, and topological evaluation were combined to establish how oxidation patterns modulate drug–surface interactions. The graphene oxide systems consistently outperformed pristine graphene, confirming the decisive role of surface polarity and defect distribution. Among all candidates, GO(II) exhibited the most favorable balance of strong yet reversible adsorption, featuring pronounced stabilization, coherent orbital hybridization near the Fermi level, and rapid desorption kinetics. GO(IV) showed high electronic sensitivity but lacked the structural uniformity required for optimal binding, whereas GO(I) and GO(III) offered modest interactions. Overall, the findings demonstrate that controlled, moderate oxidation of graphene produces sorbents with tunable electronic reactivity and stable noncovalent coupling, providing a robust theoretical framework for designing graphene-based nanocarriers and sensing materials for anticancer therapeutics.</p>