DFT studies of doped and encapsulated of B12N12 nanocage using nickel and platinum metals as carriers for Sunvozertinib drug

Density functional theory and time-dependent calculations were performed to investigation the electronic interaction mechanisms between the anticancer drug Sunvozertinib and boron nitride (B 12 N 12 ) nanocages encapsulated, and doped with Ni and Pt metals. Adsorption energies resulted displayed that Ni doping remarkably increases the thermodynamic stability and strengthens the chemical affinity of the complex, while Pt doping shows little weaker yet still favorable adsorption compared to the minimal physisorption seen with the encapsulated and pristine BN systems. Analysis of quantum reactivity descriptors and frontier orbitals sugested a reduced band gap and notable charge transfer in the doped B 12 N 12 nanocages, indicating modified electronic conductivity and potential applications in sensing. Also, TD-DFT absorption spectra demonstrated red-shifted transitions upon drug adsorption, affirming orbital coupling between the drug molecule and dopant sites. Supplementary investigations, including density of states (DOS) and reduced density gradient (RDG) approaches, displayed evidence of partially covalent interactions specifically in the Ni-doped model. Analysis of Electron localization function (ELF) maps indicated sharing of localized electron. Collectively, these findings propose that Ni-doped B 12 N 12 nanocages are an excellent platform for efficient drug loading and controlled delivery of Sunvozertinib drug. Against, encapsulated BN nanocages act as inert systems suitable for sustained drug release purposes.