Determination of the anomeric configuration in carbohydrates by longitudinal cross‐correlated relaxation studies: application to mono‐ and disaccharides

Pichumani, Kumar; Zou, Xiang; Chandra, Tilak; Brown, Kenneth L.

doi:10.1002/mrc.2038

Cited by 4 publications

(2 citation statements)

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“…It has been reported that CSA/DD CCR is an important relaxation mechanism that is manifested by multiplet asymmetries in NMR inversion-recovery experiments where the monitoring pulse angle is small. 28 The anomeric configuration of ribonucleosides 64 as well as that of hexopyranoses 65 have been pseudorotation wheel corresponds to a puckering amplitude ϕm varying linearly from 0° to 60°. The energy scale is in kcal•mol −1 .…”

Section: Resultsmentioning

confidence: 99%

Tautomers of N-acetyl-d-allosamine: an NMR and computational chemistry study

et al. 2021

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Section: Resultsmentioning

confidence: 99%

Tautomers of N-acetyl-d-allosamine: an NMR and computational chemistry study

et al. 2021

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“…The H R 2 simulation was performed using a 1 H CSA of 5 and 10 ppm and assuming an axially symmetric tensor (Z ¼ 0). The CSA value of 10 ppm is representative for an amide proton (45,46), whereas the value of 5 ppm is representative for a sugar anomeric proton (47,48). Again the contribution of CSA to the F R 2 and H R 2 are monotonic functions with t c and thus can be used for studying ligand binding.…”

Section: Figurementioning

confidence: 99%

Theoretical analysis of the competition ligand‐based NMR experiments and selected applications to fragment screening and binding constant measurements

Dalvit

2008

Concepts Magnetic Resonance

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Competition ligand-based NMR experiments have recently emerged as a powerful approach for fragment-based screening in the drug discovery process. The robustness and reliability of these methodologies result in the identification of only specific binding ligands. In addition, the experiments, when properly performed, provide a quantitative measure of the affinity of the identified hits for the receptor. This is relevant for ranking the molecules according to their binding strength to the biomolecular target and for building a meaningful structure activity relationship (SAR) table. Several NMR experiments have been proposed for this purpose. The theory at the base of these different competition ligand-based NMR experiments is analyzed in detail and several simulations with experimental conditions typically used in the NMR screening experiments are reported. Most of the presented theory applies also to the direct ligand-based NMR screening experiments. In addition, the strategy for deriving the binding constant of the molecules is described, and selected applications to relevant drug discovery projects are presented. Finally, a novel sensitive NMR screening experiment that combines WaterLOGSY and transverse relaxation effects is proposed.

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