[NMR paper] Effect of Temperature on 1H NMR Spectra, Antitrypanosomal Activity, Conformational Analysis, and Molecular Docking of Curine Derivatives from Berberis brevissima.
Effect of Temperature on 1H NMR Spectra, Antitrypanosomal Activity, Conformational Analysis, and Molecular Docking of Curine Derivatives from Berberis brevissima.
Related ArticlesEffect of Temperature on 1H NMR Spectra, Antitrypanosomal Activity, Conformational Analysis, and Molecular Docking of Curine Derivatives from Berberis brevissima.
J Nat Prod. 2020 May 04;:
Authors: Ali S, Alamzeb M, Rashid MU, Setzer WN
Abstract
The ethanolic root extract of Berberis brevissima afforded a new bisbenzylisoquinoline alkaloid, 13-nitrochondrofoline (2), and two known bisbenzylisoquinoline alkaloids, chondrofoline (1) and curine (4). The acetylation of chondrofoline (1) gave O-acetylchondrofoline (3). The dimeric structures of 1 and 2 were studied through variable-temperature 1H NMR spectroscopy at 25, 40, 60, and 80 °C and conformational analysis, using density functional theory employing the M06-2X functional and the 6-31G* basis set. The in vitro antitrypanosomal activity of compounds 1, 2, 3, and 4 against Trypanosoma brucei showed significant potential with MIC values of 2.6, 2.2, 2.3, and 3.8 ?M, respectively. Molecular docking evaluation of alkaloids 1, 2, 3, and 4 against known T.*brucei protein targets revealed T.*brucei phosphodiesterase B1 to be the preferred target. The docking energies of the alkaloids with Tb6PGL (PDB 3EB9) ranged from -88.8 to -106.0 kJ/mol and was comparable to the cocrystallized ligand, citrate (Edock = -78.3 kJ/mol). It seems reasonable that the curine alkaloids may compete with the natural substrates for these protein targets and serve as leads in designing and developing more potent and selective drugs against T.*brucei.
PMID: 32364734 [PubMed - as supplied by publisher]
[NMR paper] Binding investigation between M2-1protein from hRSV and acetylated quercetin derivatives: 1H NMR, fluorescence spectroscopy, and molecular docking.
Binding investigation between M2-1protein from hRSV and acetylated quercetin derivatives: 1H NMR, fluorescence spectroscopy, and molecular docking.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Binding investigation between M2-1protein from hRSV and acetylated quercetin derivatives: 1H NMR, fluorescence spectroscopy, and molecular docking.
Int J Biol Macromol. 2017 Dec 29;:
Authors: Guimarães GC, Piva HRM, Araújo GC, Lima CS, Regasini LO, de Melo FA, Fossey...
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[NMR paper] Conformational Analysis of a High-Mannose-Type Oligosaccharide Displaying Glucosyl Determinant Recognised by Molecular Chaperones Using NMR-Validated Molecular Dynamics Simulation.
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http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-7315-19-Wiley_FullText_120x30_orange.png Related Articles Conformational Analysis of a High-Mannose-Type Oligosaccharide Displaying Glucosyl Determinant Recognised by Molecular Chaperones Using NMR-Validated Molecular Dynamics Simulation.
Chembiochem. 2017 Feb 16;18(4):396-401
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[NMR paper] A Combined Utilization of (1)H NMR, IR and Theoretical Calculations to Elucidate the Conformational Preferences of Some L-Histidine Derivatives.
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J Phys Chem A. 2017 Jan 04;:
Authors: Braga CB, Rittner R
Abstract
The conformational preferences of amino acids and their derivatives have been subject of many investigations, since protein folding pathways that determine tridimensional...
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[NMR paper] Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.
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Molecules. 2015;20(7):13240-63
Authors: Barakat A, Ghabbour HA, Al-Majid AM, Soliman SM, Ali M, Mabkhot YN, Shaik MR, Fun HK
Abstract
The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1...
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[NMR paper] Conformational effects due to stereochemistry and C3-substituents in xylopyranoside derivatives as studied by NMR spectroscopy.
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Org Biomol Chem. 2014 Sep 3;
Authors: Rönnols J, Manner S, Ellervik U, Widmalm G
Abstract
Glycosaminoglycans contain a ?-d-xylopyranose residue at its reducing end, which links the polysaccharide to the protein in proteoglycans. 2-Naphthyl ?-d-xylopyranosides...
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[NMR paper] Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations.
Insilico molecular modeling, docking and spectroscopic analysis of Chlorfenson using computational calculations.
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Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:118-35
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Abstract
In the present work, the...
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Measurement of multiple torsional angles from one-dimensional solid-state NMR spectra: application to the conformational analysis of a ligand in its biological receptor site.
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Phys Chem Chem Phys. 2010 Nov 14;12(42):13999-4008
Authors: Edwards R, Madine J, Fielding L, Middleton DA
Knowledge of the three-dimensional structure of a ligand in the binding site of its biological...
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[NMR paper] Synthesis and conformational analysis by 1H NMR and restrained molecular dynamics sim
Synthesis and conformational analysis by 1H NMR and restrained molecular dynamics simulations of the cyclic decapeptide
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Authors: Buono RA, Kucharczyk N, Neuenschwander M, Kemmink J, Hwang LY, Fauchère JL, Venanzi CA
The design of enzyme mimics with therapeutic and industrial applications has interested both experimental and computational chemists for several...
Effect of Temperature on 1H NMR Spectra, Antitrypanosomal Activity, Conformational Analysis, and Molecular Docking of Curine Derivatives from Berberis brevissima.
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