Exploring the adsorption ability with sensitivity and reactivity of C(12)–B(6)N(6), C(12)–Al(6)N(6), and B(6)N(6)–Al(6)N(6) heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

The DFT study on the adsorption behaviour of the C(24), B(12)N(12), and Al(12)N(12) nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, Al(12)N(12) 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(12)–Al(6)N(6) and B(6)N(6)–Al(6)N(6) showed higher interaction energies (−2.22 eV and −2.14 eV for C(12)–Al(6)N(6) and B(6)N(6)–Al(6)N(6)) 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 B(12)N(12) and B(6)N(6)–Al(6)N(6) 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 B(12)N(12) and B(6)N(6)–Al(6)N(6). On the other hand, the above-mentioned fluctuations are not so noteworthy in the case of the adsorption of CP on Al(12)N(12), C(12)–B(6)N(6), and C(12)–Al(6)N(6). 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 B(12)N(12) and B(6)N(6)–Al(6)N(6) nanocages exhibit high sensitivity towards CP drug molecules.