[NMR paper] Molecular Basis for the Selectivity of DHA and EPA in Sudlow's Drug Binding Sites in Human Serum Albumin with the Combined Use of NMR and Docking Calculations
Molecular Basis for the Selectivity of DHA and EPA in Sudlow's Drug Binding Sites in Human Serum Albumin with the Combined Use of NMR and Docking Calculations
Medium- and long-chain saturated and unsaturated free fatty acids (FFAs) are known to bind to human serum albumin (HSA), the main plasma carrier protein. Atomic-level structural data regarding the binding mode in Sudlow's sites I (FA7) and II (FA4, FA3) of the polyunsaturated ?-3 fatty acids docosahexaenoic acid (DHA) and eicosapentaenoic acid (EPA), however, are largely unknown. Herein, we report the combined use of saturation transfer difference (STD) and Interligand NOEs for Pharmacophore...
[NMR paper] Structural Basis of Artemisinin Binding Sites in Serum Albumin with the Combined Use of NMR and Docking Calculations
Structural Basis of Artemisinin Binding Sites in Serum Albumin with the Combined Use of NMR and Docking Calculations
Artemisinin is known to bind to the main plasma protein carrier serum albumin (SA); however, there are no atomic level structural data regarding its binding mode with serum albumin. Herein, we employed a combined strategy of saturation transfer difference (STD), transfer nuclear Overhauser effect spectroscopy (TR-NOESY), STD-total correlation spectroscopy (STD-TOCSY), and Interligand Noes for PHArmacophore Mapping (INPHARMA) NMR methods and molecular docking calculations to...
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09-26-2022 02:08 AM
[NMR paper] Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.
Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.
Related Articles Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.
J Biomol Struct Dyn. 2020 Mar 19;:1-24
Authors: Dahiya V, Anand BG, Kar K, Pal S
Abstract
In Vitro analysis of the interaction of organophosphate pesticides (OP) with bovine serum albumin (BSA) is crucial to understand their potential effects at the molecular level. In this...
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03-21-2020 12:53 AM
[NMR paper] The influence of fatty acids on metoprolol - human serum albumin interaction in low affinity binding sites: a multifactorial NMR approach.
The influence of fatty acids on metoprolol - human serum albumin interaction in low affinity binding sites: a multifactorial NMR approach.
Related Articles The influence of fatty acids on metoprolol - human serum albumin interaction in low affinity binding sites: a multifactorial NMR approach.
Protein Pept Lett. 2018 Jan 15;:
Authors: Szkudlarek A, Mogielnicki M, Pentak D, Ploch A, Maciazek-Jurczyk M
Abstract
The aim of the study was to evaluate the mechanism of interaction between metoprolol (MTP) and human serum albumin (HSA)...
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01-18-2018 12:41 PM
[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.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles 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.
Arch Biochem Biophys. 2016 Sep 15;606:81-9
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05-24-2017 07:40 PM
[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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03-31-2017 12:43 PM
[NMR paper] Binding mechanism of the tyrosine-kinase inhibitor nilotinib to human serum albumin determined by 1H STD NMR, 19F NMR, and molecular modeling.
Binding mechanism of the tyrosine-kinase inhibitor nilotinib to human serum albumin determined by 1H STD NMR, 19F NMR, and molecular modeling.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Binding mechanism of the tyrosine-kinase inhibitor nilotinib to human serum albumin determined by 1H STD NMR, 19F NMR, and molecular modeling.
J Pharm Biomed Anal. 2016 May 30;124:1-9
Authors: Yan J, Wu D, Sun P, Ma X, Wang L, Li S, Xu K, Li H
Abstract
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01-12-2017 03:48 AM
[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...
Molecular Basis for the Selectivity of DHA and EPA in Sudlow's Drug Binding Sites in Human Serum Albumin with the Combined Use of NMR and Docking Calculations
Linear Mode
