NMR investigations on binding and dynamics of imidazolium-based ionic liquids with HEWL.
Phys Chem Chem Phys. 2020 Oct 19;:
Authors: Reddy RR, Reddy JG, Kumar BVNP
Abstract
Molecular level insights on protein-ionic liquid (P-IL) interactions are beneficial for assessing protein stability, binding and dynamics. In the present work, interactions of ILs, namely, 1-butyl 3-methylimidazolium methyl sulfate (IL1), 1-butyl 3-methylimidazolium octyl sulfate (IL2) and 1-butyl 3-methylimidazolium chloride (IL3) with hen egg white lysozyme (HEWL) protein were investigated using solution-state nuclear magnetic resonance (NMR) spectroscopy. To ascertain the binding and dynamics from the perspective of both protein and IL, various ligand based NMR approaches such as selective and non-selective nuclear spin-relaxation (R1SEL and R1NS), saturation transfer difference (STD), difference of inversion recovery rate with and without target irradiation (DIRECTION), 35Cl line-shape and spin-relaxation, and protein back bone amide chemical shift perturbations (CSPs) from 1H-15N HSQC were utilized. Among the ILs investigated, IL2 experiences significant interaction relative to those of IL1 and IL3, as revealed by the combined R1SEL and R1NS analysis, which is further supported by STD NMR. CSP analyses of 1H-15N HSQC spectra of aqueous P-IL mixtures enabled to identify the potential binding sites of ILs with HEWL. Whereas, 15N longitudinal (R1) and transverse (R2) spin-relaxation rates and 15N{1H} heteronuclear nuclear Overhauser effect (hetNOE) data subjected to the model free analysis for IL2 yielded the rotational correlation times and order parameters of various residues of HEWL. Furthermore, the results could discern the nature of interactions between studied ILs and HEWL in terms of specific and non-specific interactions.
PMID: 33073278 [PubMed - as supplied by publisher]
[NMR paper] Protein stability analysis in ionic liquids by 19F NMR.
Protein stability analysis in ionic liquids by 19F NMR.
Related Articles Protein stability analysis in ionic liquids by 19F NMR.
Anal Bioanal Chem. 2019 Apr 24;:
Authors: Cheng K, Wu Q, Jiang L, Liu M, Li C
Abstract
Ionic liquids have been extensively used as environmentally friendly solvents for enzymatic reactions and other biological systems. Understanding the mechanism of how ionic liquids affect protein stability is crucial for the biological reaction processes and protein storage using ionic liquids as solvents. Although...
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04-26-2019 03:47 PM
NMR Studies of Protic Ionic Liquids
From The DNP-NMR Blog:
NMR Studies of Protic Ionic Liquids
Overbeck, Viviane, and Ralf Ludwig. “NMR Studies of Protic Ionic Liquids.” In Annual Reports on NMR Spectroscopy, 95:147–90. Elsevier, 2018.
https://doi.org/10.1016/bs.arnmr.2018.05.002.
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11-25-2018 06:02 AM
[NMR paper] Selective binding and dynamics of imidazole alkyl sulfate ionic liquids with human serum albumin and collagen - a detailed NMR investigation.
Selective binding and dynamics of imidazole alkyl sulfate ionic liquids with human serum albumin and collagen - a detailed NMR investigation.
Selective binding and dynamics of imidazole alkyl sulfate ionic liquids with human serum albumin and collagen - a detailed NMR investigation.
Phys Chem Chem Phys. 2018 Mar 21;:
Authors: Reddy RR, Shanmugam G, Madhan B, Phani Kumar BVN
Abstract
The interaction of ionic liquid (IL) with protein is now becoming important as it stabilizes the protein due to the selective cation-anion...
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03-22-2018 06:35 PM
Journal Highlight: A review of NMR methods used in the study of the structure and dynamics of ionic liquids
Journal Highlight: A review of NMR methods used in the study of the structure and dynamics of ionic liquids
http://www.spectroscopynow.com/common/images/thumbnails/1613355a2ed.jpgThis mini-review presents a brief research summary of the applications of NMR spectroscopy to the structure and dynamics of pure ionic liquids and their mixtures with lithium salts.
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01-29-2018 01:57 PM
[NMR paper] Characterization of doubly ionic hydrogen bonds in protic ionic liquids by NMR deuteron quadrupole coupling constants - Differences to H-bonds in amides, peptides and proteins.
Characterization of doubly ionic hydrogen bonds in protic ionic liquids by NMR deuteron quadrupole coupling constants - Differences to H-bonds in amides, peptides and proteins.
Related Articles Characterization of doubly ionic hydrogen bonds in protic ionic liquids by NMR deuteron quadrupole coupling constants - Differences to H-bonds in amides, peptides and proteins.
Angew Chem Int Ed Engl. 2017 Sep 17;:
Authors: Ludwig R, Khudozhitkov AE, Stange P, Golub B, Paschek D, Stepanov AG, Kolokolov DI
Abstract
We present the first...
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09-19-2017 04:40 PM
[NMR paper] Characterization of doubly ionic hydrogen bonds in protic ionic liquids by NMR deuteron quadrupole coupling constants - Differences to H-bonds in amides, peptides and proteins
Characterization of doubly ionic hydrogen bonds in protic ionic liquids by NMR deuteron quadrupole coupling constants - Differences to H-bonds in amides, peptides and proteins
We present the first deuteron quadrupole coupling constants (DQCC) for selected protic ionic liquids (PILs) measured by solid-state NMR spectroscopy. The experimental data are supported by dispersion-corrected density functional theory (DFT-D3) calculations and molecular dynamics (MD) simulations. The DQCCs of the N-D bond in the triethylammonium cations are the lowest reported for deuterons in PILs indicating...
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09-18-2017 10:41 AM
Ionic liquids: Enzymatic cellulose processing
Ionic liquids: Enzymatic cellulose processing
http://www.spectroscopynow.com/common/images/thumbnails/1514834b12b.jpgThe promise of room temperature ionic liquids (RTILs) as alternatives to toxic and inflammable volatile organic solvents for green chemistry has been on the boil for at least a couple of decades. Now, team has found that enzymatic activity can be sustained in processing cellulose, from wood, for conversion of this raw material into other useful compounds.
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12-01-2015 10:21 AM
Electron Spin–Lattice Relaxation Mechanisms of Nitroxyl Radicals in Ionic Liquids and Conventional Organic Liquids: Temperature Dependence of a Thermally Activated Process
From The DNP-NMR Blog:
Electron Spin–Lattice Relaxation Mechanisms of Nitroxyl Radicals in Ionic Liquids and Conventional Organic Liquids: Temperature Dependence of a Thermally Activated Process
A detailed understanding of the electron-spin relaxation mechanisms in polarizing agents used for DMP-NMR spectroscopy is crucial for the understanding of the DNP process and to optimize polarizing agents for different DNP applications. The entire study was performed at X-Band frequencies (9 GHz, 14 MHz 1H) and provides many details about the relaxation behavior of nitroxide radicals -...