Similar to the more well-known carbon nanotubes, gallium nitride nanotubes (GaNNT) are among the materials that scientists have found to be extremely helpful in transporting drugs and to provide significant potential for multi-modal medical therapies. Here, the potential of Cu, Ag, and Au-doped GaNNT for smart delivery of the anticancer medication hydroxyurea (HU) was extensively investigated employing quantum chemical analysis and density functional theory (DFT) computation at the B3LYP-GD3BJ/def2-SVP level of theory. The systematic approach used in this study entails examining the exo (outside)-and endo (inside) loading of HU utilizing the investigated nanotubes in order to understand the adsorption, sensing processes, bonding types, and thermodynamic properties. Results of the HOMO-LUMO studies show that metal-doped GaNNTs with the hydroxyurea (HU) at the endo - interaction of the drug of the nanotube produced more reduced energy gaps (0.911-2.039 eV) compared with metal-doped GaNNTs complexes at the outside - interaction of the drug on the nanotube (2.25-3.22 eV) and as such reveal their suitability for use as drug delivery materials. As observed in the endo-interaction of HU adsorptions in the tubes, HU_endo_Au@GaNNT possessed the highest adsorption energy values of -118.716 kcal/mol which shows the most chemisorption between the surfaces and the adsorbate while for HU_exo_Ag@GaNNT is -97.431 kcal/mol for the highest exo-interactions. These results suggest that HU drug interacted inside the Ag, Au, and Cu doped GaNNT will be very proficient as a carrier of the HU drug into bio systems. These results are along with visual studies of weak interactions, thermodynamics, sensor, and drug release mechanisms suggest strongly the endo-encapsulation of HU as the best mode for smart drug delivery.
Keywords: DFT; Drug delivery; Gallium nanotube; Hydroxyurea; exo-Endo encapsulation.
Copyright © 2023 Elsevier Ltd. All rights reserved.