Computational Modeling of the Interaction of Silver Clusters with Carbohydrates

Abstract

Silver nanoparticles are recognized for their numerous physical, biological, and pharmaceutical applications. In the present study, the interaction of silver clusters with monosaccharide molecules is examined to identify which molecule works better as a reducing agent in the application of a green synthesis approach. Geometry optimization of clusters containing one, three, and five silver atoms is performed along with the optimization of α-Dglucose, α-D-ribose, D-erythrose, and glyceraldehyde using density functional theory. Optimized geometries allow identifying the interaction formed in the silver cluster and monosaccharide complexes. An electron localization function analysis is performed to further analyze the interaction found and explain the reduction process in the formation of silver nanoparticles. The overall results indicate that glyceraldehyde presents the best characteristics to serve as the most efficient reducing agent.

Enhancing urine glucose sensing performance through the introduction of two dimensional-transition metal dichalcogenides and gold nanoparticles into silver/UiO-66 chip of surface plasmon resonance

“…Our previous experiment found that the energy of glucose adsorption in an SPR-based biosensor using a UiO-66 layer was around −13.59 kJ mol −1 [7]. Meanwhile, the density functional theory (DFT) calculations show that the interaction energy of noble metals, such as single silver nanoparticles and glucose, is −13.39 kJ mol −1 [12]. Note that most of the adsorption energy is lower than the interaction energy [13].…”

Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Aun; n = 6, 8, and 10): A Computational Insight

“…Nanomaterials such as nanoparticles (NPs) or nanoclusters (NCs) have shown considerable potential for a range of biomedical and industrial applications including medication administration, plasmonics, chemical sensors, photonics, antimicrobial activities, cell electrodes, antimicrobial coating, optical devices, hyperthermia therapy, and diagnostics. − Therefore, a detailed understanding of the binding or adsorption mechanism of biomolecules with NPs and NCs is a very important task. There are a number of theoretical and experimental studies on the adsorption behavior of different types of nanomaterials, namely, silver nanoparticles, gold nanoparticles (AuNPs), carbon nanotubes, fullerenes with nucleic acids, biomolecules, proteins, peptides, and neurotransmitters, to explore their efficacy for drug delivery and biosensor applications. − Among the various available inorganic nanomaterials, AuNPs/gold nanoclusters (AuNCs) have been attracted substantial research due to their distinctive characteristics, which make them appropriate for a variety of applications in diverse sectors such as biomedicine, detection of cancer cells, wound healing, electronics, targeted drug delivery, and catalysis. − Because of their small size and high surface area-to-volume ratio, AuNPs exhibit special optical, electrical, and catalytic functions . AuNPs/AuNCs are one of the most extensively studied nanomaterials in recent years due to their potential in a variety of applications.…”