Theoretical insight of hydrochlorothiazide and aspirin adsorption on potassium and phosphorus doped carbon nanostructure as polypill prototype

Abstract

Simultaneous adsorption of drugs on a novel carrier is a challenge for cardiovascular polypill design. The Density Functional Theory (DFT) calculations have been carried out to provide a possible mechanism associated with hydrochlorothiazide and aspirin adsorption on potassium- and phosphor- doped eighteen carbon nanostructure. The energetically most stable geometries are determined. The electronic structure of both molecules, as well as the doping nanostructure, before and after adsorption of the drugs, is studied. The molecular electrostatic potential analysis is presented and the orbital hybridizing is searched by the density of states plots. The results provide a direction for the further experiments in terms of through the recognition of binding trends and how the binding interaction change by modifying the surface.