[NMR paper] Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
Related ArticlesInteraction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
Arch Biochem Biophys. 2016 Sep 15;606:81-9
Authors: Yang H, Huang Y, He J, Li S, Tang B, Li H
Abstract
In this study, lafutidine (LAF) was used as a model compound to investigate the binding mechanism between antiulcer drugs and human serum albumin (HSA) through various techniques, including STD-NMR, WaterLOGSY-NMR, (1)H NMR relaxation times, tr-NOESY, molecule docking calculation, FT-IR spectroscopy, and CD spectroscopy. The analyses of STD-NMR, which derived relative STD (%) intensities, and WaterLOGSY-NMR, determined that LAF bound to HSA. In particular, the pyridyl group of LAF was in close contact with HSA binding pocket, whereas furyl group had a secondary binding. Competitive STD-NMR and WaterLOGSY-NMR experiments, with warifarin and ibuprofen as site-selective probes, indicated that LAF preferentially bound to site II in the hydrophobic subdomains IIIA of HSA. The bound conformation of LAF at the HSA binding site was further elucidated by transferred NOE effect (tr-NOESY) experiment. Relaxation experiments provided quantitative information about the relationship between the affinity and structure of LAF. The molecule docking simulations conducted with AutoDock and the restraints derived from STD results led to three-dimensional models that were consistent with the NMR spectroscopic data. The presence of hydrophobic forces and hydrogen interactions was also determined. Additionally, FT-IR and CD spectroscopies showed that LAF induced secondary structure changes of HSA.
[NMR paper] Domain-specific interactions between MLN8237 and human serum albumin estimated by STD and WaterLOGSY NMR, ITC, spectroscopic, and docking techniques.
Domain-specific interactions between MLN8237 and human serum albumin estimated by STD and WaterLOGSY NMR, ITC, spectroscopic, and docking techniques.
Related Articles Domain-specific interactions between MLN8237 and human serum albumin estimated by STD and WaterLOGSY NMR, ITC, spectroscopic, and docking techniques.
Sci Rep. 2017 Mar 30;7:45514
Authors: Yang H, Liu J, Huang Y, Gao R, Tang B, Li S, He J, Li H
Abstract
Alisertib (MLN8237) is an orally administered inhibitor of Aurora A kinase. This small-molecule inhibitor is under...
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[NMR paper] Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
Related Articles Unravelling and quantifying the "NMR-invisible" metabolites interacting with human serum albumin by binding competition and T2 relaxation-based decomposition analysis.
J Proteome Res. 2017 Mar 27;:
Authors: Barrilero R, Ramirez N, Vallvé JC, Taverner D, Fuertes R, Amigó N, Correig X
Abstract
Quantitative profiling of low-molecular-weight...
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03-28-2017 03:06 PM
[NMR paper] Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Related Articles Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: insight by NMR relaxation data and docking simulation.
Chem Biol Interact. 2016 Feb 15;
Authors: Ma X, He J, Yan J, Wang Q, Li H
Abstract
Mycophenolic sodium is an immunosuppressive agent that is always combined administration with corticosteroid...
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02-20-2016 11:05 PM
[NMR paper] Study of interaction of human serum albumin with curcumin by NMR and docking.
Study of interaction of human serum albumin with curcumin by NMR and docking.
Study of interaction of human serum albumin with curcumin by NMR and docking.
J Mol Model. 2014 Aug;20(8):2365
Authors: Singh DV, Bharti SK, Agarwal S, Roy R, Misra K
Abstract
Curcumin has been reported to be therapeutically active but has poor bioavailability, half life, and high rate of metabolic detoxifcation. Most of the hydrophobic and acidic drugs get transported through human serum albumin (HSA). Binding of drugs to serum protein increases their...
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[NMR paper] Mn(II) binding to human serum albumin: a ¹H-NMR relaxometric study.
Mn(II) binding to human serum albumin: a ¹H-NMR relaxometric study.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Mn(II) binding to human serum albumin: a ¹H-NMR relaxometric study.
J Inorg Biochem. 2012 Dec;117:198-203
Authors: Fanali G, Cao Y, Ascenzi P, Fasano M
Abstract
Human serum albumin (HSA) displays several metal binding sites, participating to essential and toxic metal ions disposal and transport. The major Zn(II) binding site,...
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09-27-2013 03:28 AM
[NMR paper] The binding of 5-fluorouracil to native and modified human serum albumin: UV, CD, and
The binding of 5-fluorouracil to native and modified human serum albumin: UV, CD, and 1H and 19F NMR investigation.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles The binding of 5-fluorouracil to native and modified human serum albumin: UV, CD, and 1H and 19F NMR investigation.
J Pharm Biomed Anal. 1995 Aug;13(9):1087-93
Authors: Bertucci C, Ascoli G, Uccello-Barretta G, Di Bari L, Salvadori P
5-Fluorouracil (FU) is an important and widely used antineoplastic drug...
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[NMR paper] 13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
Related Articles 13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
J Lipid Res. 1994 Mar;35(3):458-67
Authors: Kenyon MA, Hamilton JA
Binding of the medium-chain fatty acids (MCFA), octanoic (OCT) and decanoic (DEC) acid, to human serum albumin (HSA) has been studied by 13C NMR spectroscopy. NMR spectra at 35 degrees C showed an apparently homogeneous binding environment (a single, narrow resonance for the 13C-enriched carboxyl...
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[NMR paper] 13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
Related Articles 13C NMR studies of the binding of medium-chain fatty acids to human serum albumin.
J Lipid Res. 1994 Mar;35(3):458-67
Authors: Kenyon MA, Hamilton JA
Binding of the medium-chain fatty acids (MCFA), octanoic (OCT) and decanoic (DEC) acid, to human serum albumin (HSA) has been studied by 13C NMR spectroscopy. NMR spectra at 35 degrees C showed an apparently homogeneous binding environment (a single, narrow resonance for the 13C-enriched carboxyl...
Interaction of lafutidine in binding to human serum albumin in gastric ulcer therapy: STD-NMR, WaterLOGSY-NMR, NMR relaxation times, Tr-NOESY, molecule docking, and spectroscopic studies.
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