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RF Heating Effects in CEST NMR with Hyperpolarized 129Xe Considering Different Spin Exchange Kinetics and Saturation Schemes.
Chemphyschem
January 2025
Deutsches Krebsforschungszentrum, Translational Molecular Imaging, Im Neuenheimer Feld 223, 69120, Heidelberg, GERMANY.
Chemical exchange saturation transfer (CEST) improves the sensitivity of NMR but depending on the spin exchange kinetics, it can require substantial RF energy deposition to label magnetization. Potential side effects like RF-induced heating may occur and must be monitored. Here, we explore the parameter space considering not only undesired heating but efficient CEST build-up (depolarization rate), spectral resolution (line width), and subsequent effects like changes in chemical shifts of CEST responses must be considered, too.
View Article and Find Full Text PDFDevelopment of an G Protein-Coupled Receptor Fragment Molecule Screening Approach with High-Resolution Magic Angle Spinning Nuclear Magnetic Resonance.
ACS Chem Biol
January 2025
Department of Chemistry, University of Florida, Gainesville Florida 32611, United States.
Small molecules are essential for investigating the pharmacology of membrane proteins and remain the most common approach for therapeutically targeting them. However, most experimental small molecule screening methods require ligands containing radiolabels or fluorescent labels and often involve isolating proteins from their cellular environment. Additionally, most conventional screening methods are suited for identifying compounds with moderate to higher affinities ( < 1 μM) and are less effective at detecting lower affinity compounds, such as weakly binding molecular fragments.
View Article and Find Full Text PDFAutomated Ultra-Fast C NMR Analysis of Polyolefin Materials.
Anal Chem
January 2025
Department of Chemical Sciences, University of Naples Federico II, 80126 Naples, Italy.
Polyolefins are unique among synthetic polymers because their wide application envelope originates from a finely controlled microstructure of hydrocarbon chains, lacking any distinctive functional groups. This hampers the methods of automated sorting based on vibrational spectroscopies and calls for much more complex C NMR elucidations. High-temperature cryoprobes have dramatically shortened the acquisition time of C NMR spectra, and few minutes are now enough for polyolefin classification purposes; however, conventional data analysis remains labor and time-consuming.
View Article and Find Full Text PDFCharacterization of the binding process between gallic acid and trivalent chromium in tannery wastewater: a spectroscopic perspective.
Environ Sci Process Impacts
January 2025
School of Environmental Science and Engineering, Hebei University of Science and Technology, Shijiazhuang 050018, China.
Trivalent chromium (Cr) is a heavy metal widely present in tannery wastewater, and organic ligands represented by gallic acid (GA) have significant effects on the environmental behavior of Cr. This study explored the binding process of Cr with GA through the integration of ultraviolet-visible (UV-vis), Fourier transform infrared (FTIR), and fluorescence spectroscopy coupled with two-dimensional correlation analyses (2DCOS). UV-vis results showed that the average molecular weight of the solutions gradually increased with the addition of Cr ions.
View Article and Find Full Text PDFUnveiling the structural aspects of novel azo-dyes with promising anti-virulence activity against MRSA: a deep dive into the spectroscopy integrated experimental and computational approaches.
RSC Adv
January 2025
Department of Physics and Chemistry, Faculty of Education, Alexandria University Egypt.
A novel series of azo dyes was successfully synthesized by combining amino benzoic acid and amino phenol on the same molecular framework azo linkage. The structural elucidation of these dyes was carried out using various spectroscopic techniques, including UV-vis, FT-IR, NMR spectroscopy, and HRMS. Surprisingly, the aromatic proton in some dyes exhibited exchangeability in DO, prompting a 2D NMR analysis to confirm this phenomenon.
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