A density-functional theory study of the interaction of rimantadine drug molecule with X-doped fullerene (X = B, Al, Ga, Si, Ge, BN, AlN, GaN, SiN, GeN)

This research investigated the interaction of rimantadine (RMT) drug molecule with fullerene C 60 and heterofullerenes through density-functional theory calculations. Heterofullerene was used as a nanomaterial through the introduction of the following dopants into fullerene C 60 : B, Al, Ga, Si, Ge, BN, AlN, GaN, SiN, GeN, AlN 2 , AlN 3 , (AlN 3 ) 2 , (AlN) 3 , (AlN 2 ) 3 , and (AlN 3 ) 3 . The adsorption energy and charge transfer were analyzed to investigate the interaction between RMT and heterofullerene. The addition of the N dopant to C 59 Al heterofullerene enhanced the adsorption energy, which enabled the transport of three molecules of the RMT drug.