Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis

The surface-modified nanomaterials are considered effective drug carriers due to their high electronic sensitivity and reactivity towards various drug molecules. In this work, we have modified B12N12 nanocage by doping metal atoms (Al and Ga) to form AlB11N12 and GaB11N12 nanocages, and deeply scrutinized the interactions of these nanocages towards emodin (ED) drug via DFT calculations. Our calculations demonstrated that AlB11N12 and GaB11N12 show high sensitivity and reactivity towards the ED than B12N12 in both gas and solvent media. ED interacts with AlB11N12 and GaB11N12 in gas media with energies −46.69 and −51.29 kcal/mol and in solvent media with −57.50 and −47.05 kcal/mol whereas the interaction energies of ED/B12N12 system are found about −22.48 and −24.68 kcal/mol in gas and water media respectively. The adsorption process significantly effects on the HOMO and LUMO levels which leads to reduction of Eg of ED/AlB11N12 and ED/GaB11N12 approximately 42.48% and 52.03%. Thus, the electrical conductivity greatly enhanced due to the reduction of Eg which can produce electrical signal. This phenomenon implies that AlB11N12 and GaB11N12 could be used as promising electronic drug sensor for ED. Furthermore, QTAIM and RDG analysis also indicate the strong hydrogen-bonded interaction between ED and both AlB11N12, and GaB11N12. [Display omitted] •Pure, Al and Ga doped B12N12 nanocages are studied to adsorb Emodin (ED) drug.•Favorable interaction is observed when ED adsorbed on doped B12N12 nanocages.•Sensitivity is understood by the significant reduction of the HOMO-LUMO gap.•QTAIM and RDG analyses reveal the favorable intermolecular interactions.•Water solubility effects on ED drug are studied by using solvation energy.