Detection of the Sulfamethoxazole Antibiotic by Gold Nanoparticles: Binding Mechanism and SERS Spectra.

ABSTRACT: Quantum chemical calculations using density functional theory are performed to evaluate the adsorption behavior and characteristics of surface-enhanced Raman spectroscopy (SERS) of sulfamethoxazole (SMZ), a powerful antibiotic, on gold nanoparticles. The gold nanostars are experimentally prepared and characterized by SEM and TEM techniques and X-ray and UV spectroscopies. Small gold clusters Au _n with n = 6 and 20 are used to mimic the gold nanostructured surfaces. By attaching gold atoms to the nitrogen atom of the methylisoxazole ring, the main binding mechanism is identified. The SMZ molecule is typically deprotonated in biological or aqueous environments due to its high acidity. The anion SMZ^- possesses a higher affinity for Au nanoparticles than its

SUBMITTER: Kha TN 

PROVIDER: S-EPMC12311734 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature