(5,3) SWCNT-doping phosphorus-magnesium: Difference in adsorption of cardiovascular drugs

Abstract

The adsorption of hydrochlorothiazide and aspirin drugs onto a phosphorus (P) -magnesium (Mg) -doped (5,3) single-walled carbon nanotube (SWCNT) is investigatedby density-functional theory (DFT) calculations using the Vienna Ab initio Simulation Package (VASP). The optimization of different structures indicates thatthe hydrochlorothiazide drug is stronger adsorbed than aspirin onto (5,3) SWCNT-P-Mg, affecting de release kinetics of the drugs. The results manifest theimportance of the selected dopant atoms on the modification of the material surface in order to change the adsorption properties and the release conditions. Wecorroborate the results by means of electronic structure, density of states (DOS), frontier orbitals, and molecular electrostatic potential analysis.