Abstract
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•Research has shown that chloroquine (CQ) can effectively help control COVID-19 infection.•The present study analyzed pristine nanocage-CQ interaction and CQ interaction with Si- and Al -doped nanocage.•It was found that chloroquine adsorption onto the doped nanocages had greater thermodynamic advantages.
Research has shown that chloroquine (CQ) can effectively help control COVID-19 infection. B24N24 nanocage is a drug delivery system. Thus, through density functional theory, the present study analyzed pristine nanocage-CQ interaction and CQ interaction with Si- and Al -doped nanocage. The findings revealed that nanocage doping, particularly with Si and Al, yields more satisfactory drug delivery for CQ due to their greater electronic and energetic characteristics with CQ.