Abstract
The WaterLOGSY type experiment with 19F detection was applied to observe the interaction between a fluorinated compound and a macromolecule. The proposed experiment, which was developed based on the 19F{1H} saturation transfer difference experiment, was carried out using the conventional spectrometer equipped with a single high band amplifier and a H/F/C-double tuned probe. The selective 19F detection is advantageous in screening the fluorinated compounds, considering that 19F is a sensitive nucleus in NMR spectroscopy. The effective approach to discriminate binding of the fluorinated compounds to proteins with 19F detection was demonstrated using the complex of diflunisal and human serum albumin.
Highlights
NMR spectroscopy has been utilized as a useful method for analyzing macromolecular complexes and screening compounds with affinity to target macromolecules
It has been shown that NOE-pumping [8], reverse NOE-pumping [9], saturation transfer difference (STD) [10] and water-ligand observed via gradient spectroscopy (WaterLOGSY) [11,12] experiments could directly detect bound ligands
In analysis of fluorinated compounds, some useful NMR methods, which are applicable to the NMR-based screening, are required to be developed
Summary
NMR spectroscopy has been utilized as a useful method for analyzing macromolecular complexes and screening compounds with affinity to target macromolecules. It has been shown that NOE-pumping [8], reverse NOE-pumping [9], saturation transfer difference (STD) [10] and water-ligand observed via gradient spectroscopy (WaterLOGSY) [11,12] experiments could directly detect bound ligands. These methods were designed to detect ligands with proton detection, and the NMR-based methods have been extended to fluorine detection [13,14]. In analysis of fluorinated compounds, some useful NMR methods, which are applicable to the NMR-based screening, are required to be developed. We propose an effective approach to discriminate binding of the fluorinated compounds to proteins with 19F detection, using the complex of diflunisal (Figure 1a) and human serum albumin (HSA)
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