BECAS
DODERO Gabriela Alejandra
artículos
Título:
Computational insights into co-adsorbed captopril and aspirin drugs on Si- doped (10,0) SWCNT as polypill model for cardiovascular disease
Autor/es:
G. DODERO; E. NOSEDA GRAU; G. ROMAN; A. DÍAZ COMPAÑY; S. SIMONETTI
Revista:
BIOMEDICAL MATERIALS
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: Londres; Año: 2021
ISSN:
1748-6041
Resumen:
The co-adsorption of captopril and aspirin drugs on a silicon-doped (10,0) SWCNT is investigated using DFT calculations. By Si doped, the energy gap decreased which indicated an increase in the reactivity of pristine (10,0) SWCNT. The optimization of different structures indicated that captopril drug is stronger adsorbed than aspirin. According, the energy values showed a noticeable increase in the stability of aspirin after captopril adsorption. The physical nature of the aspirin adsorption represented an advantage of easy desorption of the molecule, while the stronger energy of captopril adsorption 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.
