The capability of pure and modified boron carbide nanosheet as a nanocarrier for dacarbazine anticancer drug delivery: DFT study

We studied the impact of dopants Al, Ga and In atoms on the dacarbazine (DAC) drug delivery performance of a BC₃ nanosheet (BCNS) using the density functionals τ-HCTHhyb, M06-2X and B3LYP. It was found that the pristine BCNS is not a good choice for this drug delivery. Doping of the Al, Ga and In atoms into the BCNS surface raised the energy of adsorption of DAC from −6.7 to −26.4, −27.8 and −32.1 kcal \(/\) $/$ mol, respectively. According to the analysis of the partial density of states, the dopant atoms considerably contributed to the generation of virtual orbitals of doped BCNS. This showed that the dopants are more suitable for nucleophilic attack than the B atoms. Finally, the adsorption performance and capacity of the DAC are increased by dopants, making the nanosheet more favourable for drug delivery. A drug release mechanism was introduced in cancerous tissues, showing substantial protonation of the DAC in cancerous cells with low pH, leading to the separation of DAC from the sheet surface. The reaction mechanism of DAC with the BCNS changed from covalent bonding in the natural environment to H-bonding in the acidic environment of the cancer tissues.