Sensing functions of oxidized forms of carbon, silicon, and silicon-carbon nanocages towards the amantadine drug: DFT assessments

The current work was done to assess the sensing functions of oxidized forms of carbon (OC), silicon (OSi), and silicon‑carbon (OSiC) nanocages towards the amantadine (AMN) drug substance regarding the importance of providing further insights into the nano-based drug diagnosis and delivery. AMN is a known drug for its significant activity against the influenza infections and Parkinson's disease. The required features of this work were evaluated using density functional theory (DFT) calculations to for analyze the terms of “recovery time” and “conductance rate”. The formation of bimolecular AMN@nanocage complex models were confirmed though the existence of non-covalent physical interactions with the highest total strength for the AMN@OSi complex model in comparison with the AMN@OSiC and AMN@OC complex models. Indeed, the OSi model showed a significant role for participating in interactions with the AMN substance with the longest recovery time. Subsequently, the evaluated electronic features indicated measurable situations of frontier molecular orbitals for approaching the conductance rate issue, in which the AMN@OSiC complex was recorded with the highest conductance rate changes among the complex models. As a consequence, the investigated AMN@nanocage complex models were found suitable based on the features of recovery time and conductance rate to be involved in further investigations of smart and targeted drug delivery processes.