Exploring the adsorption ability with sensitivity and reactivity of C-BN, C-AlN, and BN-AlN heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.

The DFT study on the adsorption behaviour of the C, BN, and AlN nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, AlN 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 C-AlN and BN-AlN showed higher interaction energies (-2.22 eV and -2.14 eV for C-AlN and BN-AlN) 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 BN and BN-AlN 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 BN and BN-AlN. On the other hand, the above-mentioned fluctuations are not so noteworthy in the case of the adsorption of CP on AlN, C-BN, and C-AlN. 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 BN and BN-AlN nanocages exhibit high sensitivity towards CP drug molecules.