Boron carbide nanotube as targeted drug delivery system for melphalan anticancer drug

In this paper, we scrutinized the application of the BC₃ nanotube (BC₃NT) as a possible drug delivery vehicle for the anti-cancer drug melphalan (Mel) through periodic DFT computations. Computations of quantum mechanics were performed by employing B3LYP and M06-2X functionals with 6–31 + G (d,p) basis set with dispersion correction. Also, energetic, geometric, and electronic characteristics of Mel interaction with BC₃NT were investigated in detail. In addition, we computed the energies of adsorption and determined the suitable orientation for the interaction of Mel drug interaction with BC₃NT. In the –C = O groups of Mel drug, an oxygen atom interacted with a boron atom of BC₃NT in the most stable complexes. Here, the interaction was at 1.68 Å and the energy of adsorption was − 26.70 kcal/mol. Based on the frontier molecular orbital analysis, Mel drug was assessed to behave as the HOMO and to deliver the charge toward the LUMO, i.e., BC₃NT, during the excitation. In the aqueous phase, λ_max associated with the BC₃NT-Mel complex was blue-shifted by 21 nm. Since pH around cancerous cells is lower compared to pH around other cells, we investigated the release of Mel drug to the expected target cells after protonation. Based on the computed solvation energy values, we can state that Mel drug in the water medium around the human cells is stable. The possibility of using the BC₃NT as a drug delivery vehicle for Mel drug for cancer treatment was confirmed by the results of the current work.