The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments

An idea of employing a carbon nanocone-oxide (ONC) for conducting the drug delivery process of hydrea (Hyd) anticancer was investigated in this work by performing density functional theory (DFT) based computational assessments. The singular models were optimized and their Hyd@ONC bimolecular formations were obtained by performing re-optimization calculations. The stabilized structures were found and their related electronic fea-tures were evaluated. Four types of H...O, H...C, N...C, and O...C interactions were observed for the formation of bimolecular models and the results indicated their meaningful strengths. Among obtained six bimolecular models (C1-C6), C5 was placed at the highest level of adsorption strength (-2.25 eV) and the rest of models were also in meaningful adsorption strengths. Variations of molecular orbital features indicated a dominant role of ONC for conducting the drug delivery process of Hyd compound. Consequently, the results affirmed the idea of ONC-assisted drug delivery of Hyd anticancer.

Automated summary

The study investigated the idea of using carbon nanocone-oxide for drug delivery of the anticancer drug Hyd by conducting computational assessments. The results showed significant strengths in the interactions between molecules and indicated a dominant role of ONC in the drug delivery process. The findings affirmed the idea of ONC-assisted drug delivery for the Hyd anticancer compound.