Investigation of the protein-protein interaction mode at atomic resolution is essential for understanding on the underlying functional mechanisms of proteins as well as for discovering druggable compounds blocking deleteriou interprotein interactions. Solution NMR spectroscopy provides accurate and precise information on intermolecular interactions even for weak and transient interactions, and it is also markedly useful for examining the change in the conformation and dynamics of target proteins upon binding events. In this mini-review, we comprehensively describe three unique and powerful methods of solution NMR spectroscopy, paramagnetic relaxation enhancement (PRE), pseudo-contact shift (PCS), and residual dipolar coupling (RDC), for the study on protein-protein interactions.

The term "hangover" refers to symptoms such as headache, heartburn, nausea, and dizziness caused by acetaldehyde created through alcohol decomposition in the body after alcohol intake. Many scientists have conducted research on diverse drugs, foods, and medicinal herbs aimed at eliminating hangovers. However, research on metabolism to objectively verify or measure their effects on hangover symptoms has been lacking. Accordingly, in this study, deep sea water minerals were administered orally at varying concentrations to rats that consumed alcohol, and changes in the levels of amino acids in their bodies were measured using nuclear magnetic resonance spectroscopy to gauge the minerals' effects on hangover symptoms. Thus far, biochemical research on hangover cures has been confined to basic research measuring changes in the levels of alcohol dehydrogenase and acetaldehyde dehydrogenase as well as in the concentrations of ethanol, acetaldehyde, and acetate using spectroscopes such as enzyme-linked immunosorbent assay kits or gas chromatography-mass spectrometers. In comparison, this study presents pharmacokinetic research that simultaneously tracked biomaterials including amino acids and organic acids, metabolites associated with hangover, to clarify hangover mechanisms more specifically. In addition, this study examined hangover mechanisms without an external supply of tracked materials not overlapping with alcohol metabolism-related materials, such as external amino acids and sugars.

Benzisothiazolinone (BIT) is the preservative that is widely used in industrial and household products. In this study, zebrafish (Danio rerio) was exposed to BIT at different concentrations (control, 0.5 g/L, 1.0 g/L and 2.0 g/L) for 72 hours. The techniques of nuclear magnetic resonance (NMR) spectroscopy were applied to analyze the effects of BIT on zebrafish. The advantages of NMR are the minimal sample preparation and high reproducibility of experimental results. With the multivariate statistical analysis, dimethylamine, N-acetylaspartate, glycine and histidine were identified as an important metabolite in differentiating between the control and BIT-exposed group. This study will improve the understanding the metabolite changes in the zebrafish in response to BIT exposure.

Magnetite is the oldest magnet material known to mankind. It is getting attention again from solid state physics researchers now a days because it is one of the most strongly correlated electron systems. Spin, charge, and orbital orders are interplaying with lattice and involved in the Verwey transition where magnetization, conductivity, and structure changes suddenly. The peculiar ordering states above and below the transition temperature mainly originate from the coexistence of $Fe^{2+}$ and $Fe^{3+}$ ions in the B site of the inverse spinel structure. In particular, the state of the charge and orbital order was the oldest and most intriguing problem. NMR has made significant contribution to the investigation of this question. A. Abragam stated that there is no doubt that NMR is a very powerful tool for the study of ferromagnetic and antiferromagnetic materials. In this mini-review, a short history of NMR investigation of magnetite is presented, providing a support to Abragam's claim.

In this exploration, the nuclear magnetic resonance of the $^{207}Pb$ nucleus in $PbWO_4:Mn^{2+}$ and $PbWO_4:Dy^{3+}$ Single Crystals using FT-NMR spectrometer is investigated. The line width of the resonance line for the $^{207}Pb$ nucleus decreases as temperature increases due to motional narrowing. The chemical shift of $^{207}Pb$ NMR spectra also increases as temperature decreases for both crystals. The spinlattice relaxation times $T_1$ of $^{39}K$ nucleus were calculated as a function of temperature (180 K~400 K). The $T_1$ of $^{207}Pb$ nucleus decreases as temperature increases. The dominant relaxation mechanism at the studied temperature range can be deduced as the Raman process, which is the coupling between lattice vibrations and the nuclear spins. This deduction is substantiated by the fact that the nuclear spin-lattice relaxation rate $1/T_1$ of the $^{207}Pb$ nucleus in $PbWO_4:Mn^{2+}$ and $PbWO_4:Dy^{3+}$ single crystal is proportional to $T^2$, or temperature squared. The activation energies for the $^{207}Pb$ nucleus in $PbWO_4:Mn^{2+}$ and $PbWO_4:Dy^{3+}$ single crystals are $E_a=49{\pm}1meV$ and $E_a=47{\pm}2meV$, respectively.

Dipyrromethane 2 functionalized with 3-chloropropyl group on the meso carbon undergoes an unusual intramolecular electrophilic aromatic substitution reaction in the presence of $NaN_3$ instead of a simple nucleophilic substitution reaction. As a result, a new chiral dipyrromethane 1 was synthesized. In this reaction, the ${\beta}$-carbon of the pyrrole ring functions as a nucleophile while the carbon next to the chlorine atom acts as an electrophile. Interestingly, this reaction progresses even in the absence of an acid catalyst. Compound 1 was fully characterized by $^1H-^1H$ and $^1H-^{13}C$ COSY NMR spectroscopic analyses and the high resolution EI mass spectrometry.

Although the transcription factor CP2c has been recently validated as a promising target for development of novel anticancer therapy, its structure has not been solved yet. In the present study, the purified recombinant protein corresponding to the tetramerization domain of CP2c appeared to be well folded, whereas the Elf-1 domain showed a largely unfolded conformation. Particularly, the Elf-1 domain, which contains the putative DNA-binding region, showed a conformational equilibrium between relatively less-ordered and well-ordered conformers. Interestingly, addition of zinc shifted the equilibrium to the relatively more structured conformer, whereas zinc binding decreased the overall stability of the protein, leading to a promoted precipitation. Likewise, a dodecapeptide that has been suggested to bind to the Elf-1 domain also appeared to shift the conformational equilibrium and to destabilize the protein. These results constitute the first structural characterization of the CP2c domains and newly suggest that zinc ion might be involved in the conformational regulation of the protein.

Chemical shift perturbation (CSP) is a simple NMR technique for studying binding of a protein to various ligands. CSP is the only technique that can directly provide both a value for the dissociation constant and a binding site from the same set of measurements. To accurately analyze the CSP data, the exact binding mode such as multiple binding, should be carefully considered. In this review, we analyzed systematically the CSP data with multiple modes. This analysis might provide insight into the mechanism on how proteins selectively recognize their target ligands to achieve the biological function.

The plucking season of green tea leaves is one of the important parameters that decide their metabolic quality. Here, we performed the identification and quantity analysis of the metabolites of the green tea using NMR spectroscopy. We assigned the $^1H$ resonances for sixteen metabolites. This analysis found that four metabolites, gallic acid, quinic acid, theobromine and ECG, exhibited clear discrimination of green teas by the three different grades, Ujeon, Sejak and Jungjak. Our results suggest that these four metabolites could be used for diagnostics for quality control of green tea.

Short antimicrobial peptide, A4W, have been studied by molecular dynamics (MD) simulation in an explicit dodecylphosphocholine (DPC) micelle. Peptide was aligned with DPC micelle and transferred new peptide-micelle coordinates within the same solvent box using specific micelle topology parameters. After initial energy minimization and equilibration, the conformation and orientation of the peptide were analyzed from trajectories obtained from the RMD (restrained molecular dynamics) or the subsequent free MD. Also, the information of solvation in the backbone and the side chain of the peptide, hydrogen bonding, and the properties of the dynamics were obtained. The results showed that the backbone residues of peptide are either solvated using water or in other case, they relate to hydrogen bonding. These properties could be a critical factor against the insertion mode of interaction. Most of the peptide-micelle interactions come from the hydrophobic interaction between the side chains of peptide and the structural interior of micelle system. The interaction of peptide-micelle, electrostatic potential and hydrogen bonding, between the terminal residues of peptide and the headgroups in micelle were observed. These interactions could be effect on the structure and flexibility of the peptide terminus.

Catalytic enzyme Pyrazinamidase (PncA) from Mycobacterium tuberculosis can hydrolyze substrate pyrazinamide (PZA) to pyrazoic acid (POA) as active form of compound. Using NMR spectroscopy, pH-dependent catalytic properties were monitored including metal binding mode during converting PZA to POA. There seems to be a conformational change through zinc binding in active site from the perturbation of peak intensities in series of 2D HSQC spectra the conformation changes through zinc binding.

Diabetes is known to be one of common causes for several types of peripheral nerve damage. Diabetic neuropathy (DN) is a significant complication lowering the quality of life that can be frequently found in diabetes patients. In this study, the metabolomic characteristic of DN and Diabetes was investigated with NMR spectroscopy. The sera samples were collected from DN patients, Diabetes patients, and healthy volunteers. Based on the pair-wise comparison, three metabolites were found to be noticeable: glucose, obviously, was upregulated both in DN patients (DNP) and Diabetes. Citrate is also increased in both diseases. However, the dietary nutrient and biosynthesized metabolite from glucose, ascorbate, was elevated only in DNP, compared to healthy control. The multivariate model of OPLS-DA clearly showed the group separation between healthy control-DNP and healthy control-Diabetes. The most significant metabolites that contributed the group separation included glucose, citrate, ascorbate, and lactate. Lactate did not show the statistical significance of change in t-test while it tends to down-regulated both in DNP and Diabetes. We also conducted the ROC curve analysis to make a multivariate model for discrimination of healthy control and diseases with the identified three metabolites. As a result, the discrimination model between healthy control and DNP (or Diabetes) was successful while the model between DNP and Diabetes was not satisfactory for discrimination. In addition, multiple combinations of lactate and citrate in the OPLS-DA model of healthy control and diabetes group (DNP + Diabetes patients) gave good ROC value of 0.952, which imply these two metabolites could be used for diagnosis of Diabetes without glucose information.