Computational insights into Si-doped (10,0) SWCNT as polypill model for cardiovascular disease

Abstract

The co-adsorption of captopril and aspirin drugs on a silicon-doped (10,0) SWCNT is investigated using DFT calculations. By Si doping, the energy gap decreases that indicates an increase in the reactivity of pristine (10,0) SWCNT. The optimization of different structures indicates that captopril drug is stronger adsorbed than aspirin. According, the energy values show a noticeable increase in the stability of aspirin after captopril adsorption. The physical nature of the aspirin adsorption represents an advantage for easy desorption of the molecule, while the stronger adsorption energy of captopril predicts a controlled desorption of the drug without any structural variation. These results confirmed that the chemical modification of (10,0) SWCNT using silicon could be an effective potential carrier for the simultaneously controlled delivery of both drugs.