Investigation of surface modified armchair type (5,5) single walled carbon nanotube with Si and B dopant atoms towards the evaluation of selective delivery of aceclidine drug: A DFT approach

Controlled drug delivery studies based on single walled carbon nanotubes (SWCNTs) have become an important research field. In the scope of this work, computational considerations based on the density functional theory, the controlled and selective delivery attempts of silicon and boron decorated SWCNTs towards the aceclidine drug molecule were investigated. The structure and reactivity relationship together with some important diagnostic vibrational bands of double Si-B doped SWCNT and its interacted form with the aceclidine were investigated. It was observed that by selective determination of the interaction sites of aceclidine molecule, it is possible to produce stable systems with Si and B-modified SWCNTs with acceptable recovery times for possible extended and selective drug delivery assessments.