Binding Mechanism and Surface-Enhanced Raman Scattering of the Antimicrobial Sulfathiazole on Gold Nanoparticles.

ABSTRACT: A combined study using the surface-enhanced Raman scattering (SERS) technique and quantum chemical calculations was carried out to elucidate the adsorption behavior of sulfathiazole, an antibiotic drug, on gold nanoparticles. The tetrahedral Au₂₀ cluster was used as a simple model to mimic a nanostructured gold surface. Computations using density functional theory with the PBE functional were performed in both the gas phase and aqueous medium using a continuum model. The drug is found to bind to the Au metals via the nitrogen of the thiazole ring. The interaction is also partially stabilized by the ring-surface π coupling rather than a sideway adsorption as previously proposed. In an aqueous solution, the drug molecule mainly exists as a deprotonated form, which gives rise to a

SUBMITTER: Kha TN 

PROVIDER: S-EPMC10666133 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature