By the importance of innovating novel protocols of drug delivery processes, an idea of employing an epoxy-decorated fullerene cage (OFC) for the drug delivery of hydroxyurea (HU) anticancer was assessed in this work by performing density functional theory (DFT) molecular computations. Singular models of HU and OFC were optimized to be prepared for participating in the interaction processes for evaluating the adsorption features. The results yielded different HU@OFC bimolecular models based on

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... fferent configurations of HU towards the epoxy-decorated active site of OFC. Interactions, details, and strengths affirmed the formation of such bimolecular models. Three types of H...O, O...C, and O...O interactions were observed in the formation of bimolecular models, in which H...O and O...C showed the highest importance for formations of the HU@OFC bimolecular models with the highest strengths. Additionally, the molecular orbitals features showed the benefits of these models for approaching diagnostic purposes and structural/electronic specifications. The evaluated features indicated variations of frontier molecular orbitals among the models besides the occurrence of variations for other levels. Consequently, the models of HU@OFC were found to be suitable for employment in the drug delivery processes regarding the specified structural and electronic requirements.