Abstract
Amiloride is a drug used in the management and treatment of hypertension and heart failure and in the present work, the interaction of amiloride (AM) with (Be/Ca-O)12 and Ag doped nanocages were studied, based on the density functional theory (DFT) in a B3LYP/def2-TZVPPD level of theory. The drug’s adsorption was confirmed by the measurement of the adsorption energy of AM on the BeO, CaO, BeOAg and CaOAg surface, which were found to be around −6.05, −36.98, −13.11 and −8.79 eV respectively. There is an enhancement of different modes in the AM-nanocage’s Raman spectra in comparison with that of pristine AM. In CaOAg-AM, the steric effect is brilliantly reddened by the ring of aromatics' center. The present work can be extended to investigate the effect of other various types of nanorings and nanocages to study doping effects and drug delivery carrier properties.
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