Exploration of the hydrea anticancer and a silicon carbide graphene-flake interacting complexes using density functional theory calculations

Abstract

Assessments of interactions between the hydrea (HYD) anticancer drug and a representative silicon carbide (SiC) graphene-flake were done in the current research for developing drug carriers. Molecular geometries were optimized to obtain the stabilized structures and their related features to assess the formation of HYD@SiC complexes using density functional theory (DFT) calculations. H1, H2, H3, and H4 configurations with −5.48, −6.74, −7.27, and −7.58 kcal/mol adsorption strengths were found with specific features including O…Si, H…Si, N…C, and H…C interactions among the complexes besides involving one O…H intramolecular interaction. A sensor function was also expected for the models along with the measurement of different conductance rates based on frontier molecular orbital analyses. The structural and electronic results indicated an advantage of HYD@SiC complex formation for employing in the drug delivery related issues by revealing stepwise insights into the HYD anticancer delivery process by the SiC graphene-flake carrier.