The sensitivity of pure and doped X_{​​​​​​12} N^{​​​​​​_​​​12} (X = B and Al) fullerene-like nano-cages (FLNs) toward the anticancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies -1.37 and -2.09 eV for the most stable configurations of pure B12N12 and Al12N12 pristines, respectively. Considerable charge transfer from TMZ to the FLNs was also revealed via NBO analysis and the Hirshfeld atomic charges, making the dipole moment vector of the molecular complexes to be oriented from the nano-cages to the TMZ moiety. Furthermore, a percentage decrease in the HOMO-LUMO energy gap (ΔEg) of 38.09 and 17.72 % was obtained for the B12N12 and Al12N12 nano-cages, respectively. The percentage change in ΔEg was found to be reduced upon doping and solvation of the FLNs. Finally, a recovery time in vacuum ultraviolet light of 1.06 s is found for the complex with pure B12N12, which in addition to the above-mentioned parameters make this boron nitride cage the best sensor for TMZ, among the FLNs considered in the present work.

These are output files obtained in gas phase and water (using the SMD solvation method) at DFT/M06-2X-D3/6-311G(d,p) level of theory.

These are the Cartesian coordinates of all atoms in the relaxed structures of TMZ, the nano-cages and the molecular complexes Nano-cage-TMZ considered herein. Any computational Chemistry software Can be used for the 3D visualisation of structures. There, the fisrt column is the labelling of the atoms in the structure, the second column IS the atomic numbers, whereas thé X, Y and Z columns are the coordinates of each atoms. The 2D optimized structures of these compounds are also provided.