C18-P Y C18-K Nanostructure: Adsorption of Hydrochlorothiazide and Aspirin
DOI:
https://doi.org/10.70567/mc.v42.ocsid8235Keywords:
DFT, Drug delivery systems, carbon nanotubeAbstract
Simultaneous drug adsorption is a challenge for the design of cardiovascular polypills. Density Functional Theory (DFT) calculations were performed to provide a possible mechanism associated with the adsorption of hydrochlorothiazide and aspirin on an eighteen-carbon nanostructure doped with potassium and phosphorus. The most energetically stable geometries were determined. The electronic structure of both molecules, as well as of the doped nanostructure, is studied before and after drug adsorption. Molecular electrostatic potential analysis is presented, and orbital hybridization is searched for using density of states plots. The results provide a direction for future experiments in terms of recognizing binding tendencies and changes in interaction upon surface modification.
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