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 electronic properties were confirmed by FMO analysis and DOS spectra analysis after the adsorption of the cisplatin drug on B₁₂N₁₂ and B₆N₆–Al₆N₆ nanocages. Furthermore, an analysis of quantum molecular descriptors unveiled salient decrement in global hardness and increments in electrophilicity index and global softness occurred after the adsorption of CP on B₁₂N₁₂ and B₆N₆–Al₆N₆. On the other hand, the above-mentioned fluctuations are not so noteworthy in the case of the adsorption of CP on Al₁₂N₁₂, C₁₂–B₆N₆, and C₁₂–Al₆N₆. Concededly, energy calculation, FMO analysis, ESP map, DOS spectra, quantum molecular descriptors, dipole moment, COSMO surface analysis, QTAIM analysis, and work function analysis predict that B₁₂N₁₂ and B₆N₆–Al₆N₆ nanocages exhibit high sensitivity towards CP drug molecules.