Abstract
The combinational use of one-dimensional (1D) NMR-based screening techniques with 1H and 19F detections were applied to a human serum albumin–diflunisal complex. Since most NMR screening methods observe 1H spectra, the overlapped 1H signals were unavailable in the binding epitope mapping. However, the NMR experiments with 19F detection can be used as an effective complementary method. For the purpose of identifying the 1H and 19F binding epitopes of diflunisal, this paper carries out a combinatorial analysis using 1H{1H} and 19F{1H} saturation transfer difference experiments. The differences of the 1H-inversion recovery rates with and without target irradiation are also analyzed for a comprehensive interpretation of binding epitope mapping.
Highlights
Protein–ligand interactions can provide useful insights for understanding the molecular recognition system
It has been shown that NOE-pumping [1], saturation transfer difference (STD) [2], water–ligand observed via gradient spectroscopy (WaterLOGSY) [3,4], and reverse NOE-pumping [5] experiments could directly detect 1H of the bound ligands
Considering these difficulties, the NMR-based screening methods with 19F-detection were applied to the human serum albumin (HSA)-diflunisal complex
Summary
Protein–ligand interactions can provide useful insights for understanding the molecular recognition system Arriving at such understandings requires the developments of useful methods for selectively observing the ligand. Since the spectral elucidation in the aforementioned experiments [1,2,3,4,5] depends on the dispersion of 1H signals, its signal degeneracy leads to a lack of information for the target molecules. Considering these difficulties, the NMR-based screening methods with 19F-detection were applied to the human serum albumin (HSA)-diflunisal complex. Information of the binding epitopes can be obtained for 19F as well as 1H of the fluorinated compound
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