Investigation of the interaction, release, structural andelectronic properties of aceclidine drug molecule withsilicon and boron doped single-walled carbon nanotube byquantum chemical methods

Controlled drug delivery studies based on single walled carbon nanotubes 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 single walled carbon nanotubes towards the aceclidine drug molecule were investigated. The structure and reactivity relationship together with some important diagnostic vibrational bands of double Si-B doped single walled carbon nanotube 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 single walled carbon nanotubes with acceptable recovery times for possible extended and selective drug delivery assessments.