Related ArticlesNMR quantification of H-bond donating ability for bioactive functional groups and isosteres.
Eur J Med Chem. 2020 Aug 08;207:112693
Authors: Jennings JJ, Milic M, Targos K, Franz AK
Abstract
The H-bond donating ability for 127 compounds including drug fragments and isosteres have been quantified using a simple and rapid method with 31P NMR spectroscopy. Functional groups important to medicinal chemistry were evaluated including carboxylic acids, alcohols, phenols, thioic acids and nitrogen group H-bond donors. 31P NMR shifts for binding to a phosphine oxide probe have a higher correlation with equilibrium constants for H-bonding (log KHA) than acidity (pKa), indicating that these binding experiments are representative of H-bonding ability and not proton transfer. Additionally, 31P NMR binding data for carboxylic acid isosteres correlates with physicochemical properties such as lipophilicity, membrane permeability and plasma protein binding. This method has been used to evaluate the H-bond donating ability of small molecule drug compounds such as NSAIDs and antimicrobials.
PMID: 32862126 [PubMed - as supplied by publisher]
Heteronuclear cross-relaxation effect modulated by the dynamics of N-functional groups in the solid state under 15N DP-MAS DNP #DNPNMR
From The DNP-NMR Blog:
Heteronuclear cross-relaxation effect modulated by the dynamics of N-functional groups in the solid state under 15N DP-MAS DNP #DNPNMR
Park, Heeyong, Boran Uluca-Yazgi, Saskia Heumann, Robert Schlögl, Josef Granwehr, Henrike Heise, and P. Philipp M. Schleker. “Heteronuclear Cross-Relaxation Effect Modulated by the Dynamics of N-Functional Groups in the Solid State under 15N DP-MAS DNP.” Journal of Magnetic Resonance 312 (March 2020): 106688.
https://doi.org/10.1016/j.jmr.2020.106688
In a typical magic-angle spinning (MAS) dynamic nuclear polarization (DNP)...
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08-07-2020 08:10 PM
Spatial distribution of organic functional groups supported on mesoporous silica nanoparticles: a study by conventional and DNP-enhanced 29Si solid-state NMR #DNPNMR
From The DNP-NMR Blog:
Spatial distribution of organic functional groups supported on mesoporous silica nanoparticles: a study by conventional and DNP-enhanced 29Si solid-state NMR #DNPNMR
p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica}
Kobayashi, T., et al., Spatial distribution of organic functional groups supported on mesoporous silica nanoparticles: a study by conventional and DNP-enhanced 29Si solid-state NMR. Phys. Chem. Chem. Phys., 2017. 19(3): p. 1781-1789.
https://www.ncbi.nlm.nih.gov/pubmed/28058422
[NMR paper] Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation.
Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation.
Related Articles Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation.
Bioorg Med Chem. 2013 Jul 3;
Authors: Blundell CD, Packer MJ, Almond A
Abstract
Accurate unbound solution 3D-structures of ligands provide unique opportunities for medicinal chemistry and, in particular, a context to understand binding thermodynamics and kinetics. Previous methods of...
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Journal club
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07-28-2013 07:46 PM
Intrinsic Proton-Donating Power of Zinc-Bound Water in a Carbonic Anhydrase Active Site Model Estimated by NMR
Intrinsic Proton-Donating Power of Zinc-Bound Water in a Carbonic Anhydrase Active Site Model Estimated by NMR
Stepan B. Lesnichin, Ilya G. Shenderovich, Titin Muljati, David Silverman and Hans-Heinrich Limbach
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja203478j/aop/images/medium/ja-2011-03478j_0004.gif
Journal of the American Chemical Society
DOI: 10.1021/ja203478j
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/pgOKoZytT3U
[NMR paper] Cross-correlated relaxation enhanced 1H[bond]13C NMR spectroscopy of methyl groups in
Cross-correlated relaxation enhanced 1H13C NMR spectroscopy of methyl groups in very high molecular weight proteins and protein complexes.
Related Articles Cross-correlated relaxation enhanced 1H13C NMR spectroscopy of methyl groups in very high molecular weight proteins and protein complexes.
J Am Chem Soc. 2003 Aug 27;125(34):10420-8
Authors: Tugarinov V, Hwang PM, Ollerenshaw JE, Kay LE
A comparison of HSQC and HMQC pulse schemes for recording (1)H(13)C correlation maps of protonated methyl groups in highly deuterated proteins is presented....
NMR quantification of H-bond donating ability for bioactive functional groups and isosteres.
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