Abstract In this study, we computationally investigated, using DFT calculations, the interaction between the B 12 N 12 nanocage and nine anticancer drugs: 5-Fluorouracil, Mercaptopurine, Temozolomide, Ruxolitinib, Aldara, Flutamide, Femara, Anastrozole, and Lenalidomide. To this end, we employed the M06-2X/6–31 + G(d) level of theory for all structural optimization calculations. For each drug, between two and four adsorption modes were identified as both energetically and thermodynamically favorable, with adsorption energies ranging from − 11.22 to -35.14 kcal mol⁻ 1 . QTAIM and NCI analyses revealed the presence of partially covalent bonds between the drugs and the nanocage, with the most stable systems also exhibiting hydrogen bonds. Finally, hierarchical clustering based on weighted properties of the Drug@B 12 N 12 clusters grouped the nine drugs into three distinct groups, highlighting those with pyrimidine or imidazole rings (Mercaptopurine, Aldara, and Ruxolitinib) as forming the most stable complexes. The clustering analysis also indicates a probable relationship between the stability of the Drug@B 12 N 12 system and the molecular structure of the drug.
Mattos et al. (Mon,) studied this question.