Ligand-receptor molecular recognition is the basis of biological processes. The Saturation Transfer Difference-NMR (STD-NMR) technique has been recently used to gain qualitative and quantitative information about physiological interactions at an atomic resolution. The molecular recognition patterns between the cyanocobalamin (CNBL)/aqua cobalamin (OHBL) and different plant and animal proteins were investigated via STD-NMR supplemented by molecular docking. This study demonstrates that myoglobin...
[NMR paper] Repurposing of US-FDA approved drugs against SARS-CoV-2 main protease (Mpro) by using STD-NMR spectroscopy, in silico studies and antiviral assays
Repurposing of US-FDA approved drugs against SARS-CoV-2 main protease (Mpro) by using STD-NMR spectroscopy, in silico studies and antiviral assays
SARS-CoV-2 Main protease (M^(pro)) is a well-known drug target against SARS-CoV-2 infection. Identification of M^(pro) inhibitors is vigorously pursued due to its crucial role in viral replication. The present study was aimed to identify M^(pro) inhibitors via repurposing of US-FDA approved drugs by STD-NMR spectroscopy. In this study, 156 drugs and natural compounds were evaluated against M^(pro). Among them, 10 drugs were found to be...
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02-06-2023 05:18 PM
[NMR paper] NMR and computational studies reveal novel aspects in molecular recognition of unsaturated fatty acids with non-labeled serum albumin
NMR and computational studies reveal novel aspects in molecular recognition of unsaturated fatty acids with non-labeled serum albumin
An approach based on the combined use of saturation transfer difference (STD), Tr-NOESY and Inter-ligand NOEs for PHArmacophore Mapping (INPHARMA) NMR techniques and docking calculations is reported, for the first time, for mapping interactions and specific binding sites of caproleic acid (10:1 cis-9), oleic acid (18:1 cis-9), linoleic acid (18:2 cis-9,12) and linolenic (18:3, cis-9,12,15) free fatty acids (FFAs) with non-labeled serum albumin (BSA/HSA)....
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04-06-2022 11:19 AM
[NMR paper] Molecular Recognition Insights of Sialic Acid Glycans by Distinct Receptors Unveiled by NMR and Molecular Modeling
Molecular Recognition Insights of Sialic Acid Glycans by Distinct Receptors Unveiled by NMR and Molecular Modeling
All cells are decorated with a highly dense and complex structure of glycan chains, which are mostly attached to proteins and lipids. In this context, sialic acids are a family of nine-carbon acidic monosaccharides typically found at the terminal position of glycan chains, modulating several physiological and pathological processes. Sialic acids have many structural and modulatory roles due to their negative charge and hydrophilicity. In addition, the recognition of sialic...
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12-06-2021 11:12 PM
[NMR paper] Molecular recognition patterns between vitamin B12 and human serum albumin explored through STD-NMR and spectroscopic methods
Molecular recognition patterns between vitamin B12 and human serum albumin explored through STD-NMR and spectroscopic methods
Ligand-receptor molecular recognitionis the basis of biological process. The Saturation Transfer Difference-NMR (STD-NMR) technique has been recently used to gain qualitative and quantitative information about physiological interactions at atomic-resolution. The molecular recognition patterns between Vitamin B12 (VB12) and human serum albumin (HSA) were investigated by STD-NMR supplemented by other spectroscopies and molecular docking. STD-NMR delivered a complete...
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05-01-2021 10:35 PM
[NMR paper] Structural Determinants in the Binding of BB2 Receptor Ligands: In Silico, X-Ray and NMR Studies in PD176252 Analogues.
Structural Determinants in the Binding of BB2 Receptor Ligands: In Silico, X-Ray and NMR Studies in PD176252 Analogues.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.eurekaselect.com-sites-all-themes-eurekaselect-images-ben_pubmed_flag1.gif Related Articles Structural Determinants in the Binding of BB2 Receptor Ligands: In Silico, X-Ray and NMR Studies in PD176252 Analogues.
Curr Top Med Chem. 2017;17(14):1599-1610
Authors: Carrieri A, Lacivita E, Belviso BD, Caliandro R, Mastrorilli P, Gallo V, Niso M, Leopoldo M
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07-06-2017 04:24 PM
[NMR paper] Fluoroacetamide Moieties as NMR Probes for molecular recognition of GlcNAc-containing sugars: Modulation of the CH-? Stacking Interactions by Different Fluorination Patterns.
Fluoroacetamide Moieties as NMR Probes for molecular recognition of GlcNAc-containing sugars: Modulation of the CH-? Stacking Interactions by Different Fluorination Patterns.
Fluoroacetamide Moieties as NMR Probes for molecular recognition of GlcNAc-containing sugars: Modulation of the CH-? Stacking Interactions by Different Fluorination Patterns.
Chemistry. 2017 Jan 26;:
Authors: Unione L, Alcalá M, Echeverria B, Serna S, Ardá A, Franconetti A, Cañada J, Diercks T, Reichardt N, Jimenez-Barbero J
Abstract
We herein propose the...
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01-27-2017 12:04 PM
[NMR paper] 19F NMR study on the complex of fluorinated vitamin D derivatives with vitamin D receptor: elucidation of the conformation of vitamin D ligands accommodated in the receptor.
19F NMR study on the complex of fluorinated vitamin D derivatives with vitamin D receptor: elucidation of the conformation of vitamin D ligands accommodated in the receptor.
Related Articles 19F NMR study on the complex of fluorinated vitamin D derivatives with vitamin D receptor: elucidation of the conformation of vitamin D ligands accommodated in the receptor.
J Med Dent Sci. 2011;58(4):103-12
Authors: Morizono D
Abstract
Nuclear receptors mediate allosteric communications where ligand binding initiates a cascade of signal...
Molecular Recognition Patterns between Vitamin B12 and Proteins Explored through STD-NMR and In Silico Studies
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