Insights into the Delivery of Hydrea Anticancer Drug by the Assistance of an Oxidized Silicon Carbide Nanocage

Abstract

Hydrea (HYD) or hydroxyurea is a known anticancer, in which its combination with a representative model of oxidized silicon carbide (OSiC) nanocage was investigated in this work to provide insights into the drug delivery approach. To this aim, density functional theory (DFT) calculations were performed to optimize the models and evaluate their features. Exploring different configurations of interactions between HYD and OSiC yielded four HYD@OSiC bimolecular complexes regarding the involvement of different molecular sites of substances in interactions. Interactions between each of the H1 to H4 bimolecular complexes were found to be at a reasonable level of energy strength assigned by adsorption energy. Accordingly, the OSiC substance was found as an adsorbent of the HYD substance with a significant role in managing the whole system based on the obtained molecular orbital features. Details of interactions were determined by performing additional quantum theory of atoms in molecules (QTAIM) on the optimized bimolecular models showing the existence of two interactions with meaningful strengths in each of the H1 to H4 models. Based on all the obtained results, the models of HYD@OSiC were found suitable to be proposed for employment in drug delivery applications. Indeed, the current research indicated the benefits of employing the OSiC substance for an oriented delivery of the HYD anticancer drug substance. © 2023 by the authors.