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)

Abstract

This research investigated the interaction of rimantadine (RMT) drug molecule with fullerene C60 and heterofullerenes through density-functional theory calculations. Heterofullerene was used as a nanomaterial through the introduction of the following dopants into fullerene C60: B, Al, Ga, Si, Ge, BN, AlN, GaN, SiN, GeN, AlN2, AlN3, (AlN3)2, (AlN)3, (AlN2)3, and (AlN3)3. The adsorption energy and charge transfer were analyzed to investigate the interaction between RMT and heterofullerene. The addition of the N dopant to C59Al heterofullerene enhanced the adsorption energy, which enabled the transport of three molecules of the RMT drug.