The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective.

ABSTRACT: This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe-group transition metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanosystems in the smart delivery of zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results of the interactions show a general reduction in energy gap values across all complexes in the following order: ZVD_Se@C₃N₄ < ZVD_Ru_Se@C₃N₄ < ZVD_Fe_Se@C₃N₄ < ZVD_Os_Se@C₃N₄. ZVD_Se@C₃N₄ exhibits the smallest post-interaction band gap of 3.783 eV, while ZVD_Os_Se@C₃N₄ presents the h

SUBMITTER: Nelson FA 

PROVIDER: S-EPMC10660211 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature