Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study

Anticancer drug delivery is becoming a central scientific defy since it allows locating drug release near the tumor cell and circumventing secondary side effects. Based on density functional theory (DFT) calculations, adsorption of most abundant melphalan anticancer drug specie at physiological pH on a series of small 24 atoms nanoclusters (C24, B12N12 and carbon doped boron nitride molecules: B12C6N6, B6C12N6 and B6C6N12), was carried out both in vacuum and solvent (water) environment conditions at B3LYP-D3(BJ)/6-31G(d,p) level of theory. The most stable chemisorption state for melphalan was through oxygen atom onto all nanocluster under study, in comparison with chlorine and nitrogen atoms and comparing both environments, the computed results indicate that the adsorption of melphalan in the solvent environment is in general more stable. According to our results, boron nitride and some of its mixed nanoclusters may serve as potential drug delivery nanovehicles for melphalan drug. The results from this work are expected to motivate further inquiries concerning these systems, using both theoretical and experimental approaches, in order to validate their versatility as nanovehicles. •The adsorption of melphalan on carbon doped boron nitride cages was investigated.•Different solvents do not significantly modify the binding energy of melphalan on the studied cages.•Recovery time for desorption show that systems under study are suitable for drug delivery purposes.•Among nanostructures studied, B12N12, B12C6N6 and B6C12N6 could serve as a drug delivery nanovehicle.