Exploring the adsorption ability with sensitivity and reactivity of C₁₂-B₆N₆, C₁₂-Al₆N₆, and B₆N₆-Al₆N₆ heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.

ABSTRACT: The DFT study on the adsorption behaviour of the C₂₄, B₁₂N₁₂, and Al₁₂N₁₂ nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, Al₁₂N₁₂ exhibited high adsorption energy ranging from -1.98 to -1.63 eV in the gas phase and -1.47 to -1.39 eV in water media. However, their heterostructures C₁₂-Al₆N₆ and B₆N₆-Al₆N₆ showed higher interaction energies (-2.22 eV and -2.14 eV for C₁₂-Al₆N₆ and B₆N₆-Al₆N₆) with a significant amount of charge transfer. Noteworthy variations in

SUBMITTER: Muktadir MG 

PROVIDER: S-EPMC9578514 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature