DFT investigation of a Zn-doped carbon nanocone for the drug delivery of methylated aspirins

•Bimolecular complexes of methylated aspirins and a zinc-doped carbon nanocone were investigated towards approaching the drug delivery processes.•Density functional theory calculations were performed to obtain the stabilized structures and their related features.•QTAIM analyses indicated the existence of two O…Zn interactions in complexes.•Frontier molecular orbitals analyses revealed a possibility of complex detection.•The investigated models could be proposed for further investigations of drug delivery processes of aspirin.