Copper decorated graphyne as a promising nanocarrier for cisplatin anti-cancer drug: A DFT study

Novel two-dimensional carbon allotrope namely pristine graphyne and Cu-doped graphyne have been proposed and their potentiality as nanocarriers for cisplatin anticancer drug is demonstrated theoretically. Based on binding energy calculation, it has been noted that pristine graphyne (-0.550 eV), as well as Cu-decorated graphyne (-0.750 eV), are suitable candidates for drug delivery, as the binding energy falls in the physisorption range. A charge transfer of 0.012 e from Cu-decorated graphyne is observed, which results in charge depletion in the Cu-doped graphyne system. The loss is mainly encountered by Cu (0.012 e) atom. Further, binding energy has been recalculated in the biological environment (acidic conditions) to infer drug release phenomena. A decrease in binding energy (-0.012 eV) and low recovery time reflects the successful release of cisplatin drug inside the body. Ab initio molecular dynamics simulation ensured that Cu-doped graphyne is stable at 300 K and can be used as nanocarrier for cisplatin drug. Interestingly, desorption temperature is slightly higher than body temperature and it comes closer to body temperature under acidic environment and this suggests cisplatin drug is certainly absorbed within the human body. Our theoretical predictions will inspire the experimentalist to design graphyne-based drug delivery systems.