Dataset Information

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 much greater affinity toward Au nanoparticles as compared to the neutral forms. The drug adsorption further induces a significant alteration on the energy gap of the gold cluster Au_n, which could result in an electrical noise. Notable SERS signals below 1600 cm^-1, which result from a coupling of several vibrations including the ring breathing, C-C stretching, and N-H bending, could be employed for both qualitative and quantitative detection and assessment of sulfathiazole at trace concentrations.

SUBMITTER: Kha TN

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

REPOSITORIES: biostudies-literature

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

Kha Tran Ni TN Si Nguyen Thanh NT Tran Van Man VM Vo Khuong Quoc KQ Nguyen Minh Tho MT Nguyen Minh Tho MT Nhat Pham Vu PV

ACS omega 20231107 46

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 Au<sub>20</sub> 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 ...[more]

PMID: 38027349

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Project description:In this work, we demonstrate the synthesis of gold nanoraspberries (AuNRB) using a HEPES buffer at room temperature. The study aimed to identify and compare the physicochemical conditions of the AuNRB and gold nanospheres (AuNS) of similar size to a selected set of reporter molecules. The dispersion stability of shape-controlled and AuNS of similar diameters was investigated in three different physiological media, ultrapure water, phosphate-buffered saline (PBS), and fetal bovine serum (FBS), and compared to understand the effect of NP shape, dispersion stability, and surface-enhanced Raman scattering (SERS) enhancement. We have used two nonresonant reporters, trans-1,2-bis(4-pyridyl) ethylene (BPE) and biphenyl-4-thiol (BPT), and a resonant reporter, IR820 (also known as new indocyanine green), a clinically approved dye for diagnostic studies, to explore the relative benefit of using molecular electronic resonance, i.e., comparing SERS vs surface-enhanced resonance Raman scattering (SERRS) with these nanoparticles. SERS has been explored extensively for biomedical applications, but the synthesis of bright gold nanoparticles and the appropriate Raman label is still challenging. To understand and optimize the SERS process, we have characterized both types of gold nanoparticles, ranging from their average size, ζ-potential, and ultraviolet-visible (UV-vis) absorption. It has been found that AuNRB and AuNS are most stable when dispersed in ultrapure water, while significant aggregation of both types has been observed when dispersed in PBS. With 10% FBS, there was a slight shift and increase in the surface plasmon absorbance peak, which resulted from an increase in particle size due to protein corona formation around the gold nanoparticles. For SERS efficiency, it has been found that AuNRB outperform AuNS with all reporters. Further, the resonant reporter, IR820, has provided a higher SERS signal compared to BPE and BPT and with its FDA approval for clinical use is clearly a strong candidate for future in vivo application.

Dataset Information

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

Publications

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

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