Gold nanoclusters as prospective carriers and detectors of pramipexole.

ABSTRACT: Pramipexole (PPX) is known in the treatment of Parkinson's disease and restless legs syndrome. We carried out a theoretical investigation on pramipexole-Au cluster interactions for the applications of drug delivery and detection. Three Au _N clusters with sizes N = 6, 8 and 20 were used as reactant models to simulate the metallic nanostructured surfaces. Quantum chemical computations were performed in both gas phase and aqueous environments using density functional theory (DFT) with the PBE functional and the cc-pVDZ-PP/cc-pVTZ basis set. The PPX drug is mainly adsorbed on gold clusters via its nitrogen atom of the thiazole ring with binding energies of ca. -22 to -28 kcal mol^-1 in vacuum and ca. -18 to -24 kcal mol^-1 in aq

SUBMITTER: Si NT 

PROVIDER: S-EPMC9031969 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature