Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19

[Display omitted] •DFT calculations have been performed to study the interactions between doped C60 with chloroquine.•Adsorption of chloroquine on the doped C60 fullerene is more thermodynamically favorable.•AlC59…chloroquine complex shows the most negative binding energy. Chloroquine (CQ) has been reported as an effective drug in the control of COVID-19 infection. Since C60 fullerene has been considered as a drug delivery system, the interaction between pristine fullerene and chloroquine drug and also the interaction between B, Al, Si doped fullerene and chloroquine drug have been investigated based on the density functional theory calculations. The results of this study show that the doped fullerene, especially Al and Si doped fullerene could be the better drug delivery vehicles for chloroquine drug because of their relatively better energetic and electronic properties with chloroquine.