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It is shown that structural disorder-in the form of anisotropic, picoscale atomic displacements-modulates the refractive index tensor and results in the giant optical anisotropy observed in BaTiS3, a quasi-1D hexagonal chalcogenide. Single-crystal X-ray diffraction studies reveal the presence of antipolar displacements of Ti atoms within adjacent TiS6 chains along the c-axis, and threefold degenerate Ti displacements in the a-b plane. 47/49Ti solid-state NMR provides additional evidence for those Ti displacements in the form of a three-horned NMR lineshape resulting from a low symmetry local environment around Ti atoms. Scanning transmission electron microscopy is used to directly observe the globally disordered Ti a-b plane displacements and find them to be ordered locally over a few unit cells. First-principles calculations show that the Ti a-b plane displacements selectively reduce the refractive index along the ab-plane, while having minimal impact on the refractive index along the chain direction, thus resulting in a giant enhancement in the optical anisotropy. By showing a strong connection between structural disorder with picoscale displacements and the optical response in BaTiS3, this study opens a pathway for designing optical materials with high refractive index and functionalities such as large optical anisotropy and nonlinearity.

Blood metabolite levels are affected by numerous factors, including preanalytical factors such as collection methods and geographical sites. These perturbations have caused deleterious consequences for many metabolomics studies and represent a major challenge in the metabolomics field. It is important to understand these factors and develop models to reduce their perturbations. However, to date, the lack of suitable mathematical models for blood metabolite levels under homeostasis has hindered progress. In this study, we develop quantitative models of blood metabolite levels in healthy adults based on multisite sample cohorts that mimic the current challenge. Five cohorts of samples obtained across four geographically distinct sites were investigated, focusing on approximately 50 metabolites that were quantified using 1H NMR spectroscopy. More than one-third of the variation in these metabolite profiles is due to cross-cohort variation. A dramatic reduction in the variation of metabolite levels (90%), especially their site-to-site variation (95%), was achieved by modeling each metabolite using demographic and clinical factors and especially other metabolites, as observed in the top principal components. The results also reveal that several metabolites contribute disproportionately to such variation, which could be explained by their association with biological pathways including biosynthesis and degradation. The study demonstrates an intriguing network effect of metabolites that can be utilized to better define homeostatic metabolite levels, which may have implications for improved health monitoring. As an example of the potential utility of the approach, we show that modeling gender-related metabolic differences retains the interesting variance while reducing unwanted (site-related) variance.

The DinB homolog polymerase (Dbh) is a member of the Y-family of translesion DNA polymerases that can synthesize using a damaged DNA template. Since Dbh comes from the thermophilic archaeon Sulfolobus acidocaldarius, it is capable of functioning over a wide range of temperatures. Existing X-ray structures were determined at temperatures where the protein is least active. Here we use NMR and circular dichroism to understand how the structure and dynamics of Dbh are affected by temperature (2°C-65°C) and metal ion binding in solution. We measured hydrogen exchange protection factors, temperature coefficients, and chemical shift perturbations with and without magnesium and manganese. We report on regions of the protein that become more dynamic as the temperature is increased toward the functional temperature. Hydrogen exchange protection factors and temperature coefficients reveal that both the thumb and finger domains are very dynamic relative to the palm and little-finger (LF) domains. These trends remain true at high temperature with dynamics increasing as temperatures increase from 35°C to 50°C. Notably, NMR spectra show that the Dbh tertiary structure cold denatures beginning at 25°C and increases in denaturation as the temperature is lowered to 5°C with little change observed by CD. Above 35°C, chemical shift perturbation analysis in the presence and absence of magnesium and manganese reveals three ion binding sites, without DNA bound. In contrast, these bound metals are not apparent in any Dbh crystal structures of the protein without DNA. Two ion binding sites are confirmed to be near the active site, as reported in other Y-family polymerases, and we report a novel ion binding site in the LF domain. Thus, the solution-state structure of the Dbh polymerase is distinct from that of the solid-state structures and shows an unusually high cold denaturation temperature.

Differences in the pore and fracture systems of four marcolithotypes (bright，semi‐bright, semi‐dull and dull) in coal reservoirs affect the quality of coalbed methane (CBM) and constrain exploration and development of CBM. In this paper, vitrinite reflectance (RO), maceral composition, proximate analysis, scanning electron microscopy (SEM), mercury intrusion porosimetry (MIP), low‐field nuclear magnetic resonance (NMR) and high‐pressure isothermal adsorption experiments and the mathematical method of fractal dimension were carried out on high‐rank coal samples of different marcolithotypes from the Weizhou mining area in the western margin of Ordos Basin. The results show that from bright coal to dull coal, the RO and vitrinite content gradually decrease, while the mineral content and Aad gradually increase. SEM images show that the bright and semi‐bright coals develop open fractures, whereas semi‐dull and dull coals develop closed fractures. According to pore size distribution established by MIP and NMR, the proportion of seepage pores gradually increased from bright coal to dull coal, and MIP fractal dimension of seepage pores (DM2; 2.3352, 2.3532, 2.3755 and 2.4727, respectively) and NMR fractal dimension of seepage pores (DN2; 2.8767, 2.9142, 2.9297 and 2.9981, respectively) show that the structure of the seepage pore is progressively more complex from bright coal to dull coal. In addition, percentage of NMR adsorption pores progressively increases from bright coal to dull coal (64.96%, 76.64%, 82.04% and 89.67%, respectively), but total porosity of bright coal (6.74%) is much greater than that of dull coal (1.34%), which results in that bright coal also has the strongest CH4 adsorption capability (Langmuir volume is 22.898 cm3/g). [ABSTRACT FROM AUTHOR]

Bioassay-guided fractionation approach led to identification of two novel compounds; (4-(hydroxymethyl)-3-methoxy-1H-pyrazol (1) and mycalene (2), alongside with four known metabolites; octadecane (3), hexatriacontane (4), 1-heneicosanol (5) and heptatriacontanoic acid (6) from the Red Sea marine sponge Hemimycale sp. The ethyl acetate fraction showed a noticeable cytotoxic activity against the lung cancer cell line (A549) with IC50 value of 75.54 µg/ mL. Structural elucidation was achieved using a combination of 1D and 2D nuclear magnetic resonance (NMR) spectroscopy and high-resolution electrospray ionization-mass spectrometry (HR-ESI-MS). To elucidate the potential mechanism of action behind the cytotoxic effects against lung cancer, a multi-faceted approach combining in silico network pharmacology, experimental validation, and molecular docking studies were employed. Both compounds, designated as 1 and 2, demonstrated significant binding affinities to predicted target proteins, with docking scores of -4.789 and − 4.421 kcal/mol, respectively. These results lay the groundwork for further investigation into the therapeutic potential of these novel compounds from Hemimycale sp. as promising candidates for lung cancer treatment. [ABSTRACT FROM AUTHOR]

The 2,4,6-trifluoro-5-chloro pyrimidine (TF5CP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural benchmarks, and spectroscopic (FT-IR, FT-Raman, UV–Vis, and NMR) investigations by Hartree–Fock (HF) functional with 6-311 + G(2d,p) basis set. The spectrum of detailed vibrational interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of natural bond orbitals (NBO) analysis as donors and acceptors, which stabilizes molecules through intermolecular charge transfer. Molecular docking research was used to foresee the binding interactions of the TF5CP derivative with the receptor 3WZD. Auto-dock software was used to a conduct receptor–ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (–5.639 kcal/mol) was exhibited by the current chemical. Based on the five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted. [ABSTRACT FROM AUTHOR]

Anaerobic digestion and composting of biowastes are vital pathways to recycle carbon and nutrients for agriculture. However, plastic contamination of soil amendments and fertilizers made from biowastes is a relevant source of (micro‐) plastics in (agricultural) ecosystems. To avoid this contamination, plastic containing biowastes could be pyrolyzed to eliminate the plastic, recycle most of the nutrients, and create carbon sinks when the resulting biochar is applied to soil. Literature suggests plastic elimination mainly by devolatilization at co‐pyrolysis temperatures of > 520°C. However, it is uncertain if the presence of plastic during biomass pyrolysis induces the formation of organic contaminants or has any other adverse effects on biochar properties. Here, we produced biochar from wood residues (WR) obtained from sieving of biowaste derived digestate. The plastic content was artificially enriched to 10%, and this mixture was pyrolyzed at 450°C and 600°C. Beech wood (BW) chips and the purified, that is, (macro‐) plastic‐free WR served as controls. All biochars produced were below limit values of the European Biochar Certificate (EBC) regarding trace element content and organic contaminants. Under study conditions, pyrolysis of biowaste, even when contaminated with plastic, can produce a biochar suitable for agricultural use. However, thermogravimetric and nuclear magnetic resonance spectroscopic analysis of the WR + 10% plastics biochar suggested the presence of plastic residues at pyrolysis temperatures of 450°C. More research is needed to define minimum requirements for the pyrolysis of plastic containing biowaste and to cope with the automated identification and determination of plastic types in biowaste at large scales. [ABSTRACT FROM AUTHOR]

This study examined the effects of pulsed electric field (PEF) treatment on enzymes, non-starch polysaccharides, and bread-making potential of oat and barley flour. Enzyme activity, microstructure, β-glucan extractability, molecular weight (Mw) and structure of non-starch polysaccharides, dough rheology, and flat bread properties were determined. An exponential decay model explained better the residual activity of oat β-glucanase across electric field intensity than barley β-glucanase. PEF treatment of flour at 12 kV/cm for 162 ms significantly reduced β-glucanase activity (40.2–76.5%) while increasing the concentration of total β-glucans (33.5%) and water-extractable arabinoxylans (36–41%). Mw of linear β-d-glucans decreased (9%) while Mw of branched arabinoxylans increased (6–33%). Scanning electron microscopy showed changes in microstructure of barley proteins. Blending wheat flour (70%) with oat or barley flour (30% weight) after PEF treatment enhanced gluten aggregation energy (29–19%) and breakdown viscosity (18–43%) of dough, as well as increased β-glucan content (21–32%) but reduced specific volume (11–24%). The findings of this study provide a comprehensive insight into the PEF's potential for retarding enzymatic reactions and preserving integrity of cereal non-starch polysaccharides. [ABSTRACT FROM AUTHOR]

This paper presents the first example of the formation of acetonyl tridentate CˆNˆN complexes of arylbipyridines in the reaction of chloroplatinum complexes with acetone in the presence of alkali. The chemical structure of obtained substances was established by means of 1H,13C NMR, COSY, HSQC, and HMBC techniques. The attribution of all proton and carbon signals in NMR spectra was performed using 1D and 2D NMR experiments for the synthesized acetonyl cycloplatinated complexes. A comparative analysis of the values of the C‐Pt spin‐spin coupling constants of the same order was carried out, which showed a significant difference in bond lengths and valence angles inthe cyclic fragments of the arylbipyridine ligand. [ABSTRACT FROM AUTHOR]

In the present work, the development of nanocomposites was carried out by processing the nanofillers viscogel clay B8 and vanadium oxide with the polycaprolactone (PCL) matrix, through a twin-screw extruder. The evaluation of the nanomaterial obtained by X-ray diffraction technique showed that the addition of nanoparticles caused change in the crystallization process and in the crystallinity index, due to the action of them as a nucleating agent. Evaluation of thermogravimetric analysis, it was observed an increase in the thermal stability of nanocomposites containing clay. Analyzing the SEM micrographs, it was observed that there was a good dispersion and distribution of nanofillers in the matrix. The differential scanning calorimetry and X-ray diffraction technique, showed the possibility of nanoparticles are acting as a nucleating agent, in some mixtures there was change in the values of crystallinity index. Through nuclear magnetic resonance analysis, it was evaluated a good homogeneity of the nanofiller in the matrix due to the intermolecular interaction promoting a better dispersion and distribution of the nanoparticle in the polymer. [ABSTRACT FROM AUTHOR]

The deformation of expansive soil in seasonally frozen regions caused by freeze–thaw cycles has severely affected the long-term performance of engineering applications. The alteration of expansive soil microstructure has resulted in many geotechnical engineering failures, such as soil cracking and settlement. Consequently, the micropore contraction and expansion mechanisms of expansive soil have drawn extensive attention. Nuclear Magnetic Resonance (NMR) is widely used as a rapid, non-destructive detection technique for moisture monitoring and microstructure evolution characterization in porous media. In addition, Magnetic Resonance Imaging (MRI) can visualize the migration pattern of pore water under different numbers of freeze–thaw cycles. SEM is the most effective and direct method to reveal the structure of particle and micropore arrangement. This paper investigates the pore size evolution and pore structure distribution characteristics of saturated expansive soil via 6 freeze–thaw cycle tests using NMR and SEM techniques. The evolution law of saturated expansive soil under freeze–thaw cycles is obtained. The results show that pore water migrates from the center to the periphery under freeze–thaw cycles. The pore size decreases as the number of freeze–thaw cycles increases and small particles increase significantly. During the freeze–thaw cycle, the arrangement pattern changed from surface-surface contact to stacking. [ABSTRACT FROM AUTHOR]

Transmembrane water permeability changes occur after initialization of necrosis and are a mechanism for early detection of cell death. Filter‐exchange spectroscopy (FEXSY) is sensitive to transmembrane water permeability and enables its quantification by magnetic resonance via the apparent exchange rate (AXR). In this study, we investigate AXR changes during necrotic cell death. FEXSY measurements of yeast cells in different necrotic stages were performed and compared with established fluorescence cell death markers and pulsed gradient spin echo measurements. Furthermore, the influence of T2 relaxation on AXR was examined in a two‐compartment system. The AXR of yeast cells increased slightly after incubation with 20% isopropanol, whereas it peaked sharply after incubation with 25% isopropanol. At this point, almost all the yeast cells were vital but showed compromised membranes. After incubation with 30% isopropanol, AXR measurements showed high variability, at a point corresponding to a majority of the yeast cells being in late‐stage necrosis with disrupted cell membranes. Simulations revealed that, for FEXSY measurements in a two‐compartment system, a long filter echo time (TEf), compared with the T2 of the slow‐diffusing compartment, filters out a fraction of the slow‐diffusing compartment signal and leads to overestimation of apparent diffusion coefficient (ADC) and underestimation of AXR. Our results demonstrate that AXR is sensitive to gradual permeabilization of the cell membrane of living cells in different permeabilization stages without exogenous contrast agents. AXR measurements were sensitive to permeability changes induced by relatively low concentrations of isopropanol, at levels for which no measurable effect was detectable by ADC measurements. TEf may act as a signal filter that affects the estimated AXR value of a system consisting of a variety of local diffusivities and a range of T2 that includes T2 values shorter or comparable with the TEf. [ABSTRACT FROM AUTHOR]

The ore pass wall in underground mines is often damaged by the impact and wear caused by unloaded ores. Studying the mechanisms of rock damage and failure under different impact angles can provide technical insights for the design and maintenance of the ore passes. This study employed an inclined impact experimental device along with a drop hammer loading test machine to perform cyclic low-energy impact tests on sandstone samples at five different inclined plane angles. The porosity of the rock samples was measured using a nuclear magnetic resonance (NMR) detection system, which provided data on porosity, T2 spectrum distribution, and NMR images of the samples after different numbers of impacts at different slope angles. The results indicate that: (1) Under cyclic inclined plane impact loading, an increase in the inclination angle, leads to reduced damage to the rock sample. The rock sample impacted at a 45° inclined plane exhibited the most severe damage. Rock samples with large inclination angles are more prone to experience rupture fractures at the tip of the inclined plane, primarily due to shear-tensile failure. The porosity changes dramatically at initially slope angles, resulting in greater damage. (2) As the number of impacts increases, the porosity of the samples first decreases, then increases, and subsequently decreases again. This progression corresponds to the closure of large pores following the first impact, followed by the expansion of micropores into macropores after 5 impacts, ultimately leading to gradual degradation of the samples until failure. (3) As the number of impacts increases, new cracks form within the rock sample and small cracks expand. Despite an increase in the number of micropores, the macropores still exert a significant influence on the rock samples, with the macropore spectrum area accounting for over 95%. [ABSTRACT FROM AUTHOR]

Hyperpolarized nuclear spins in molecules exhibit high magnetization that is unachievable by classical polarization techniques, making them widely used as sensors in physics, chemistry, and medicine. The state of a hyperpolarized material, however, is typically only studied indirectly and with partial destruction of magnetization, due to the nature of conventional detection by resonant-pickup NMR spectroscopy or imaging. Here, we establish atomic magnetometers with sub-pT sensitivity as an alternative modality to detect in real time the complex dynamics of hyperpolarized materials without disturbing or interrupting the magnetogenesis process. As an example of dynamics that are impossible to detect in real time by conventional means, we examine parahydrogen-induced ¹H and 13C magnetization during adiabatic eigenbasis transformations at µT-field avoided crossings. Continuous but nondestructive magnetometry reveals previously unseen spin dynamics, fidelity limits, and magnetization backaction effects. As a second example, we apply magnetometry to observe the chemical-exchange-driven 13C hyperpolarization of [1–13C]-pyruvate— the most important spin tracer for clinical metabolic imaging. The approach can be readily combined with other high-sensitivity magnetometers and is applicable to a broader range of general observation scenarios involving production, transport, and systems interaction of hyperpolarized compounds. [ABSTRACT FROM AUTHOR]

Two series of polydentate N,O,S-ligands containing thiourea fragments attached to a p-cresol scaffold, unsymmetrical mono-acylated bis-amines and symmetrical bis-thioureas, are obtained by common experiments. It is observed that the reaction output is strongly dependent on both bis-amine and thiocarbamic chloride substituents. The products are characterized by 1D and 2D NMR spectra in solution and by single crystal XRD. A preliminary study on the coordination abilities of selected products is performed by ITC at around neutral media. [ABSTRACT FROM AUTHOR]

Plastocyanin is a small mobile protein that facilitates electron transfer through the formation of short-lived protein–protein complexes with cytochrome bf and photosystem 1. Due to the transient nature of plastocyanin–cytochrome f complex, the lack of a long-lived tight complex makes it impossible to determine its structure by X-ray diffraction analysis. Up to today, a number of slightly different structures of such complexes have been obtained by experimental and computer methods. Now, artificial intelligence gives us the possibility to predict the structures of intermolecular complexes. In this study, we compare encounter and final complexes obtained by Brownian and molecular dynamics methods, as well as the structures predicted by AlphaFold 3, with NMR and cryo-EM data. Surprisingly, the best match for the plastocyanin electron density obtained by cryo-EM was demonstrated by an AlphaFold 3 structure. The orientation of plastocyanin in this structure almost completely coincides with its orientation obtained by molecular dynamics calculation, and, at the same time, it is different from the orientation of plastocyanin predicted on the basis of NMR data. This is even more unexpected given that only NMR structures for the plastocyanin-cytochrome f complex are available in the PDB database, which was used to train AlphaFold 3. [ABSTRACT FROM AUTHOR]

The metabolic networks of microorganisms are remarkably robust to genetic and environmental perturbations. This robustness stems from redundancies such as gene duplications, isoenzymes, alternative metabolic pathways, and also from non‐enzymatic reactions. In the oxidative branch of the pentose phosphate pathway (oxPPP), 6‐phosphogluconolactone hydrolysis into 6‐phosphogluconate is catalysed by 6‐phosphogluconolactonase (Pgl) but in the absence of the latter, the oxPPP flux is thought to be maintained by spontaneous hydrolysis. However, in Δpgl Escherichia coli, an extracellular pathway can also contribute to pentose phosphate synthesis. This raises question as to whether the intracellular non‐enzymatic reaction can compensate for the absence of 6‐phosphogluconolactonase and, ultimately, on the role of 6‐phosphogluconolactonase in central metabolism. Our results validate that the bypass pathway is active in the absence of Pgl, specifically involving the extracellular spontaneous hydrolysis of gluconolactones to gluconate. Under these conditions, metabolic flux analysis reveals that this bypass pathway accounts for the entire flux into the oxPPP. This alternative metabolic route—partially extracellular—sustains the flux through the oxPPP necessary for cell growth, albeit at a reduced rate in the absence of Pgl. Importantly, these findings imply that intracellular non‐enzymatic hydrolysis of 6‐phosphogluconolactone does not compensate for the absence of Pgl. This underscores the crucial role of Pgl in ensuring the efficient functioning of the oxPPP. [ABSTRACT FROM AUTHOR]

ABSTRACT The quantitative solution conformations of 2‐(hydroxymethyl)‐tetrahydropyran, α‐methyl‐d‐mannopyranoside, and 6‐[α‐d‐mannopyranosyl]‐d‐mannopyranose (mannobiose) are described. Parametrized Karplus equations for redundant spin pairs across the terminal ω‐torsion and the glycosidic ω‐torsion for mannobiose are developed, including ω/θ‐hypersurfaces for the terminal hydroxymethylene group. Experimental NMR data, algorithmic spectral simulation (clustered Hamiltonian method), molecular dynamics (MD) simulations (GLYCAM06), energy minimizations by DFT, and adjusted torsion angle populations weighted over the Karplus‐type equations are used. We demonstrate that spectral simulation is a powerful tool in the refinement of initial J values obtained from static GAIO DFT calculations. We also show that only as few as one of multiple redundant torsions can be diagnostic for conformational analysis of the disaccharide. [ABSTRACT FROM AUTHOR]

ABSTRACT Brønsted acids, such as phosphoric acids derived from chiral 1,1′‐bi‐2‐naphthol (BINOL), are important catalysts in the formation of carbon–carbon and carbon–heteroatom bonds, for example. The catalytic activity of these Brønsted acids is strongly linked to their acidity, and as such, the evaluation of compounds to determine pKa values provides insight into their catalytic activity. Herein, a 19F{1H} NMR methodology is detailed to determine the pKa of a fluorinated binaphthyl‐derived phosphinic acid, rac‐1, in acetonitrile and in the presence of a fluorinated sulfonamide reference compound (2–4). The approach was tested initially using 2 and 3, with the ΔpKa (0.08) in strong agreement with previously reported values (6.6 for 2 and 6.68/6.73 for 3). Sigmoidal curves of normalised chemical shift change (Δδ) against equivalents of the base phosphazene P1‐tBu added overlapped for 2 and 3, but in the case of rac‐1 and either 2, 3 or 4, there was significant separation. A variety of different approaches for determining the ΔpKa were compared. Values of pKa determined when the normalised Δδ was 90% were optimal for 2 and 3, whereas a normalised Δδ of 75% was optimal for 4, resulting in the pKa of rac‐1 being determined to be 8.47–8.71. [ABSTRACT FROM AUTHOR]

ABSTRACT The interaction between humic acid (HA) and engineered nanoparticles (NPs) is critical in environmental sciences, especially for understanding the behavior of NPs in natural waters. This study employs 1H 2D Multi‐Exponential Transverse Relaxation (METR) NMR spectroscopy to examine the molecular‐level interactions between Pahokee Peat humic acid (HA) and carboxyl‐functionalized iron oxide nanoparticles (NPCOs). First, 1H 2D METR NMR spectroscopy allowed not only the identification of HA in terms of its chemical composition but also the separation of molecules with the same chemical shift values but different rates of molecular tumbling. Then, using solutions with varying NPCO concentrations (0, 10, 40, and 100 μM), we observed significant changes in the T2 relaxation times of HA components, indicating interactions between HA and NPCO. Analysis showed the biggest effect on two chemical shift regions, corresponding to lipids and carbohydrates, revealing that smaller molecules within these regions exhibit the most significant changes in T2 values upon the addition of NPCO. This suggests that these molecules are the initial sites of interaction, with the entire HA system being affected at higher NPCO concentrations. These findings highlight the utility of METR NMR spectroscopy in studying complex environmental mixtures and provide insights into the behavior of HA and NPs, essential for understanding the fate of NPs in the environment. [ABSTRACT FROM AUTHOR]

Differences in metabolic regulation among obesity phenotypes, specifically metabolically healthy obese (MHO) and metabolically unhealthy obese (MUO) women, may lead to varied responses to interventions, which could be elucidated through metabolomics. Therefore, this study aims to investigate the differences in metabolite profiles between MHO and MUO women and the changes following a lifestyle intervention. Serum samples from 36 MHO and 34 MUO women who participated in a lifestyle intervention for weight loss were analysed using untargeted proton nuclear magnetic resonance spectroscopy (1H NMR) at baseline and 6 months post-intervention. Anthropometric, clinical, and dietary intake parameters were assessed at both time points. Both groups showed differential metabolite profiles at baseline and after six months. Seven metabolites, including trimethylamine-N-oxide (TMAO), arginine, ribose, aspartate, carnitine, choline, and tyrosine, significantly changed between groups post-intervention, which all showed a decreasing pattern in MHO. Significant reductions in body weight and body mass index (BMI) in the MUO correlated with changes in the carnitine and tyrosine levels. In conclusion, metabolite profiles differed significantly between MHO and MUO women before and after a lifestyle intervention. The changes in carnitine and tyrosine levels in MUO were correlated with weight loss, suggesting potential targets for therapeutic intervention. [ABSTRACT FROM AUTHOR]

The utilization of natural lignocellulosic fibers as reinforcements in polymer composites has become increasingly popular in recent years. This research focuses on investigating the potential of Derris scandens (Roxb.) benth root fiber (DSBFs) as a reinforcing material in thermosetting polymer composites. The study begins by analyzing the properties and composition of DSBFs, using standardized testing methods. The single fiber tensile strength of DSBFs is determined to be 423 Pa at a strain rate of 4.01%, and they exhibit a Young's modulus of 79.45 GPa. Chemical analysis reveals that DSBFs are composed of helically coiled cellulose microfibrils, constituting 72.59 wt.%, held together by an amorphous lignin matrix and contain 9.69 wt.% hemicellulose and a low wax content of 0.3 wt.%. Thermal stability (TGA) analysis demonstrates that the fibers exhibit stability up to 340 °C, with a mass loss of 43.78%. X-ray diffraction analysis confirms the crystalline index of 18.16 nm and a crystalline size of 49.28%. 13C (CP-MAS) NMR spectroscopy yields the evidence for the presence of cellulose, hemicellulose, and lignin in DSBFs. Fourier-transform infrared spectroscopy (FTIR) identify functional groups and elemental composition of DSBFs. Surface morphology is analysed by atomic force microscopy (AFM) and optical microscopy. These findings suggest that DSBFs can find applications beyond their traditional use in Thai medicine. [ABSTRACT FROM AUTHOR]

Jujube leaves are by-products of jujube plants, which contain various flavonoid compounds. The identification and quantification of these flavonoids from 14 cultivars of jujube, cultivated in Cangzhou, Hebei, China was explored in this study. Altogether, nine flavonoids were obtained using ethanol as the extraction solvent and using preparative reversed phase liquid chromatography. The identified nine compounds were quercetin-3-O-robinobioside, rutin, 3′,5′-Di-C-β-D-glucosylphloretin, kaempferol-3-O-rutinoside, quercetin-3-O-rhamnoside, quercetin-3-O-α-L-arabinosyl- (1→2)-α-L-rhamnoside, quercetin-3-O-α-L-rhamnopyranosyl-2″-(6′′′-p-coumaroyl)-β-D-glucoside, 3′,5′-Di-C-β-D-glucosyl-4-O-p-coumaroyl- phloretin, and quercetin-3-O-β-D- glucoside. Among them, three compounds, namely quercetin-3-O-rhamnoside, quercetin-3-O-α-L-rhamnopyranosyl-2″-(6′′′-p-coumaroyl)-β-D-glucoside, and 5′-Di-C-β-D-glucosyl-4-O-p-coumaroyl-phloretin were detected as the novel compounds in jujube leaves from Cangzhou, Hebei, China. All the detected compounds were confirmed through HPLC, LC-MS, 1H-NMR, and 13C-NMR. The quantification analysis through HPLC chromatography revealed that young leaves contained much higher amounts of these compounds than the old counterpart. In terms of dominant major flavonoids, quercetin-3-O-robinobioside, rutin and 3′,5′-Di-C-β-D-glucosylphloretin in young leaves, while quercetin-3-O-robinobioside and rutin in old leaves took the accounts. It is concluded that jujube leaves can be utilized as the source of such flavonoids, which can be used by incorporating such leaves into mainstream food products for the valorization of these underutilized by-products. [ABSTRACT FROM AUTHOR]

Chitin is converted into chitosan by the gladius of the Uroteuthis sibogae (U. sibogae). Chitosan (CH) is then converted into carboxymethyl chitosan (CMC). The structural and functional groups of CH and CMC, respectively, are ascertained using FT-IR and NMR spectroscopy. The molecular weight of the isolated CMC is 731.87 Da. The degree of deacetylation (DDA) is confirmed at about 83%, and the CMC degree of substitution (DS) of 0.8 is determined. Moreover, using the crosslinker sodium tripolyphosphate (TPP), nano-CMC (N-CMC) is synthesized from the obtained CMC. The N-CMC particle size is 146 nm, and 68% of N-CMC is soluble in distilled water. N-CMC is thermostable up to 194.25°C as determined by thermogravimetric analysis (TGA). Zebrafish embryos (ZFE) exposed to N-CMC at a concentration of 4 μg/mL revealed teratogenic effects. The locomotor activity of the N-CMC (1 to 4 mg/L) treated zebrafish was significantly (P<0.05) decreased during the third week of the experiment by using ToxTrac software. [ABSTRACT FROM AUTHOR]

A new series of Coumarin‐tethered‐1,2,3‐triazoles (7a–i and 9a–f) were synthesized by the copper‐assisted 1,3‐dipolar cycloaddition reaction of coumarin alkyne (5) with variedly substituted azides (6a–I and 8a–f). All the synthesized compounds were spectroscopically characterized and in vitro antimicrobial testing against a panel of bacterial and fungal strains was systematically carried out. The compounds bearing 3‐Cl (7b) and 2‐NO2 (7i) substituents which emerged as the most potent compounds of the series showed noticeable activity against Staphylococcus aureus. Additionally, density functional theory (DFT) calculations were conducted to explore the chemical reactivity and stability parameters of the compounds. [ABSTRACT FROM AUTHOR]

The COVID-19 pandemic remains a significant global health threat, with uncertainties persisting regarding the factors determining whether individuals experience mild symptoms, severe conditions, or succumb to the disease. This study presents an NMR metabolomics-based approach, analysing 80 serum and urine samples from COVID-19 patients (34 intensive care patients and 46 hospitalized patients) and 32 from healthy controls. Our research identifies discriminant metabolites and clinical variables relevant to COVID-19 diagnosis and severity. These discriminant metabolites play a role in specific pathways, mainly "Phenylalanine, tyrosine and tryptophan biosynthesis", "Phenylalanine metabolism", "Glycerolipid metabolism" and "Arginine and proline metabolism". We propose a three-metabolite diagnostic panel—comprising isoleucine, TMAO, and glucose—that effectively discriminates COVID-19 patients from healthy individuals, achieving high efficiency. Furthermore, we found an optimal biomarker panel capable of efficiently classify disease severity considering both clinical characteristics (obesity/overweight, dyslipidemia, and lymphocyte count) together with metabolites content (ethanol, TMAO, tyrosine and betaine). [ABSTRACT FROM AUTHOR]

The complex pore structure of carbonates can influence gas storage process to different extents, depending on stored gas type. Hence, investigating gas displacement and residual trapping in such formations is crucial. Here, several CO 2 and H 2 core flooding experiments were performed using three carbonate samples. The drainage process is followed by brine imbibition to test gas residual trapping. Additionally, nuclear magnetic resonance (NMR) T 2 spectra measurements were conducted at different stages. The results show that H 2 had less displacement efficiency in carbonates compared to CO 2. The pore structure has a noticeable impact on CO 2 displacement efficiency. However, H 2 displacement efficiency is less sensitive to rock properties. The NMR-T 2 measurements show that CO 2 partially saturated medium-sized pores and almost filled all macropores during drainage. After imbibition, large pores are slightly re-saturated with brine with varying degrees compared to their initial brine saturations. H 2 shows lower residual trapping efficiency compared to CO 2. • CO 2 and H 2 had different displacement and trapping efficiencies in carbonate rocks. • H 2 had less displacement efficiency in carbonate rocks compared to CO 2. • Rock permeability and pore structure highly affected CO 2 displacement efficiency. • Pore structure had a significant impact on the gas residual trapping process. • Hydrogen had lower residual trapping efficiency compared to CO 2. [ABSTRACT FROM AUTHOR]

ABSTRACT Structures, 1H/13C chemical shifts, and the ring current effects (spatial magnetic properties: through‐space NMR shieldings [TSNMRSs]) of various π‐conjugated macrocyclic hydrocarbons and the corresponding charged analogues have been calculated at the B3LYP/6‐311G(d,p) theory level using the GIAO perturbation method and employing the nucleus‐independent chemical shift (NICS) characterization. The spatial magnetic properties (TSNMRS) are visualized as iso‐chemical shielding surfaces (ICSSs) of various size and direction and together with especially the δ(1H)/ppm chemical shifts employed to unequivocally qualify and quantify local 6π‐aromaticity of individual benzenoid building blocks and the global ([4n + 2], n > 1) aromaticity of the macrocyclic ring. [ABSTRACT FROM AUTHOR]

Fourteen dispiropyrrolidines were synthesized through a [3 + 2] cycloaddition reaction using ultrasound irradiation involving isatin, sarcosine, and derivatives of 5‐benzylidine rhodanine‐3‐acetic acid and characterized using UV–visible, IR, and NMR analysis. The inhibitory potential of these compounds against the HeLa cell line was assessed using the MTT assay. Compounds 4i and 4j displayed promising activity, showing IC50 values of 71.41 µM and 70.54 µM, respectively. The exhibited inhibitory effects compared to Sorafenib, a reference drug with an IC50 of 10.78 µM. In pursuit of a better understanding of molecular interactions, a molecular docking study was performed employing AutoDock Vina, focusing on the HPV protein. Among the synthesized compounds, the most potent molecules 4i and 4j showed a binding affinity of −7.4 and −7.3 Kcal/mol, respectively. [ABSTRACT FROM AUTHOR]

Two azo dyes 2-hydroxy-5-(4-nitrophenylazo)benzaldehyde and 2-hydroxy-5-(4-chlorophenylazo)benzaldehyde dissolved in carbon tetrachloride, hexane, acetone and acetonitrile were irradiated with 365 nm UV light, and processes, occurring in them, were studied by NMR and UV–vis spectroscopy. It was established that reversible trans/cis photoisomerization of the molecules occurs in the non-polar solvents and is not observed in the polar solvents. 2D NOESY NMR spectroscopy was used to identify isomers of the azo compounds. Based on the chemical shifts of the signals, it was established that these compounds are in the trans-form before UV irradiation. Spectra of the azo dyes before and after UV irradiation allowed assignment of the chemical shifts of the cis-isomers. In polar solvents these compounds undergo a hypochromic effect under heating or irradiation with UV light. Both compounds exhibit solvatochromism. The shifts in NMR signals caused by photoisomerization of the molecules were compared with the shifts in the NMR signals of other azo compounds such as Disperse Orange 3, Disperse Red 1 and azobenzene. [ABSTRACT FROM AUTHOR]

Although not expected to be used due to restrictions raised on their usage, Persisted Organic Pollutants (POP) such as organochlorinated pesticides (OCPs) can be found in several matrices, even nowadays. The lack of biodegradation and, furthermore, their persistence in the environment result in the possible occurrence of these lipophilic toxins in several matrices, from environmental samples and foods to human milk. The current review focuses on the usage of hyphenated techniques for the determination and monitoring of OCPs in several matrices, such as milk—both animal and human milk. The lipid matrix of milk and dairy products favors the possible bioaccumulation of the above pollutants, and the complex matrix of the dairy products is a challenge for method development. Additionally, spectroscopic methods—mainly Nuclear Magnetic Resonance (NMR)-based metabolomics—for biomonitoring of OCPs persistence, bioaccumulation, and effect of possible exposure, along with NMR usage in several methods developed, are also presented and discussed. Finally, we introduce and present the metabolomic approach for OCPs and other POPs in lipid matrices. [ABSTRACT FROM AUTHOR]

Benzo[a]fluoranthene (4a) is one of non‐alternate polycyclic aromatic hydrocarbons. A reaction of 4a in CF3SO3H yielded a dark yellow solution. Direct NMR observation indicated the exclusive formation of carbocation 4aH+ by protonation at the C(8) position. The most deshielded 1H and 13C signals were observed at 8.99 ppm for H(12) and 8.29 ppm for H(1), 182.6 ppm for C(12b), 155.6 ppm for C(8a), and 149.4 ppm for C(7a). The signals for H(4) and H(5) were significantly more shielded than those of 4a. A reaction of 3‐tert‐butylbenzo[a]fluoranthene (4b) in CF3SO3H afforded carbocation 4bH+ by the protonation at the C(8) position. 4bH+ was gradually converted to 4aH+. The changes in 13C NMR chemical shifts (Δδ13C) suggested that positive charge was delocalized into mainly seven carbons in 4aH+ and 4bH+. The observed cations were found to be the most stable cations among the possible protonation cations by the DFT method. The NICS(1)zz values for the five‐membered rings were calculated to be 35.6 for 4aH+ and 34.4 for 4bH+ by GIAO‐B3LYP/6‐311+G(2d,p). The experimental NMR and the NICS(1)zz data indicated that the five‐membered rings in 4aH+ and 4bH+ exhibited anti‐aromaticity. [ABSTRACT FROM AUTHOR]

77 Se NMR measurements confirm that in Fe(Se,Te) a change in the type of nematic transition is observed near its complete suppression. We present the studies of structural phase transitions in FeSe 0.675 Te 0.3 S 0.025 crystals. The data obtained indicate a significant change in the behavior of many characteristics during the transition in this composition compared to the case of the unsubstituted FeSe. Similar to Fe(Se,Te) with a close tellurium content, the resistivity at low temperatures for the studied FeSe 0.675 Te 0.3 S 0.025 is proportional to the square of the temperature, while for pure FeSe below the structural transition it depends almost linearly on temperature. 77 Se NMR proves that these changes are associated with changes in the type of ordering. The NMR data showed a noticeable line broadening below the structural transition and an anomaly in the temperature dependence of the relaxation rate, which was not observed in FeSe. Our results confirm existence of the nematicity change point (NCP) in Fe(Se,Te) at a low Te content and make the phase diagram of quasi-binary Fe(Se,Te) compounds generally consistent with the phase diagram of FeSe under pressure. Thus, in terms of chemical pressure, the effect of isovalent substitution in the series of Fe(Te,Se,S) compounds on the type of ordering can be caused by the anisotropic part of the deformation. [ABSTRACT FROM AUTHOR]

Some syndiotactic-rich polyolefins, generally difficult to synthesize through stereospecific polymerization of the corresponding monomers, were prepared by homogeneous non-catalytic hydrogenation of syndiotactic 1,2 poly(1,3-diene)s with diimide, arising from thermal decomposition of p-toluene-sulfonyl-hydrazide. All the polymers synthesized were structurally characterized by means of several analytical techniques, such as FT-IR, NMR (1H, 13C and 2D), DSC, and GPC, and herein illustrated. [ABSTRACT FROM AUTHOR]

Nuclear magnetic resonance (NMR) is recognized as the gold standard method in fragment‐based drug design for screening, hit validation, and affinity determination. However, its deployment at a large scale is limited by the cost and expertise needed to implement NMR as a routine drug discovery method. The increase in the adoption of fragment‐based drug design created a need for biophysics to provide high‐quality data for weak ligand‐target interactions that can be implemented at scale. NMR must adapt its position in drug design operations to enter this new era. The recent development of commercially available benchtop NMR spectrometers in combination with hyperpolarization methods represents an opportunity for highly deployable and scalable systems. [ABSTRACT FROM AUTHOR]

The synthesis of the title compound, [Zn(C4H6N2)6](NO3)2, is described. This complex consists of a central zinc metal ion surrounded by six 1-methylimidazole ligands, charge balanced by two nitrate anions. The complex crystallizes in the space group P3. In the crystal, the nitrate ions are situated within the cavities created by the [Zn(N-Melm)6] 2+ cations, serving as counter-ions. The three oxygen atoms of the nitrate ion engage in weak C—H...O interactions. In addition to single-crystal X-ray diffraction analysis, the complex was characterized using elemental analysis, ¹ H NMR, 13C NMR, and FTIR spectroscopy. [ABSTRACT FROM AUTHOR]

A substituted bishomocubane structure colloquially known as a Thiele cage was previously observed to undergo an alkyl-extended pinacol-type rearrangement, wherein 1,2-aryl migration and ketone formation occurred together with (or at least in close succession to) opening of a strained cyclobutane bond. While there was some indication that the rearrangement reaction might proceed via a stepwise process involving a sequence of carbocation intermediates, previous studies did not uncover any direct evidence for the formation of carbocations, and did not fully explain the regio- and stereospecificity of the reaction. Here we describe the isolation and detailed characterization of a second rearrangement product formed under the pinacol reaction conditions, the existence of which implicates the formation of discrete carbocation intermediates along the reaction pathway. Observation of this new product also finally explains the fate of any Thiele cage material that is converted to a carbocation, but which is not geometrically predisposed to react through a facile 1,2-aryl migration. As such, our findings resolve previous questions surrounding the origin of regio- and stereospecificity in the alkyl-extended pinacol rearrangement. [ABSTRACT FROM AUTHOR]

Butter is among the most popular and commercially valuable dairy products. Its high commercial value makes it a major target for adulteration, which aims to reduce production costs by using lower-quality fats and oils from other sources. The annual global market is around USD 30 billion (2023), expected to reach USD 36 billion in 2028, which also justifies the enormous interest in adulteration. In this work, a confirmed case of butter adulteration was studied by Nuclear Magnetic Resonance (NMR) and Stable Carbon Isotopic Ratio Analysis (SCIRA) techniques, employed to detect the inclusion in butter production of vegetable oils, such as soybean and palm oils. A total of 21 samples seized by the Brazilian Federal Police were analysed by NMR and SCIR, and compared to original butter obtained from commercial sources. The composition of all the seized samples was a mixture of butter (dairy fat of animal origin) with fat of vegetable origin (soybean and palm oil) and did not contain milk as a major component. While NMR was an unequivocal choice to discriminate the chemical composition of food samples, identifying the short-chain saturated fatty acids present in milk fat, including the butyryl alkyl chain, SCIRA was able to discriminate the origin of fat present in the butter samples as C3 sources, such as palm vegetable oils. [ABSTRACT FROM AUTHOR]

The research for wurtzite‐type ternary nitride semiconductors containing earth abundant elements with a stoichiometry of 1 : 1 : 2 was focused on metals like Mg or Zn, so far. The vast majority of these Grimm–Sommerfeld analogue compounds crystallize in the β‐NaFeO2 structure, although a second arrangement in space group Pmc21 is predicted to be a viable alternative. Despite extensive theoretical and experimental studies, this structure has so far remained undiscovered. Herein, we report on BeGeN2 in a Pmc21 structure, synthesized from Be3N2 and Ge3N4 using a high‐pressure high‐temperature approach at 6 GPa and 800 °C. The compound was characterized by powder X‐ray diffraction (PXRD), solid state nuclear magnetic resonance (NMR), Raman and energy dispersive X‐ray (EDX) spectroscopy, temperature‐dependent PXRD, second harmonic generation (SHG) and UV/Vis measurements and in addition also compared to its lighter homologue BeSiN2 in all mentioned analytic techniques. The synthesis and investigation of both the first beryllium germanium nitride and the first ternary wurtzite‐type nitride crystallizing in space group Pmc21 open the door to a new field of research on wurtzite‐type related structures. [ABSTRACT FROM AUTHOR]

• NMR is the gold standard for determining the solution structures of G-quadruplexes. • Higher-order G-quadruplexes (xG4s) are often not amenable to characterization by NMR. • We show how NMR can be utilized in an integrative structural biology (ISB) approach to study xG4s. • We illustrate the ISB method and provide resources and best practices for those new to the field. Guanine-rich nucleic acids can form intramolecularly folded four-stranded structures known as G-quadruplexes (G4s). Traditionally, G4 research has focused on short, highly modified DNA or RNA sequences that form well-defined homogeneous compact structures. However, the existence of longer sequences with multiple G4 repeats, from proto-oncogene promoters to telomeres, suggests the potential for more complex higher-order structures with multiple G4 units that might offer selective drug-targeting sites for therapeutic development. These larger structures present significant challenges for structural characterization by traditional high-resolution methods like multi-dimensional NMR and X-ray crystallography due to their molecular complexity. To address this current challenge, we have developed an integrated structural biology (ISB) platform, combining experimental and computational methods to determine self-consistent molecular models of higher-order G4s (xG4s). Here we outline our ISB method using two recent examples from our lab, an extended c-Myc promoter and long human telomere G4 repeats, that highlights the utility and generality of our approach to characterizing biologically relevant xG4s. [ABSTRACT FROM AUTHOR]

In the 1H‐NMR spectra of a series of N‐1 substituted 4‐substituted‐1H‐1,2,3‐triazoles that have been prepared, the lone heterocyclic ring hydrogen (H‐5) appears as a singlet in all cases except those compounds that contain a 2‐fluorophenyl moiety at Position 4. In those cases, H‐5 is a doublet with J ~3.7 Hz. Based on computational chemistry results and geometric considerations, we attribute this splitting to through‐space H‐F coupling. [ABSTRACT FROM AUTHOR]

The micellar solubilization of naphthalene from its saturated aqueous solutions using the biosurfactant rhamnolipid was studied. Using the NMR diffusion method, selective measurements of the self‐diffusion coefficients of molecules of all components of the solution—naphthalene, rhamnolipid, and water—were carried out at various rhamnolipid concentrations from 0.06 to 100 g/L. Based on the results of diffusometry, the distribution of naphthalene molecules between the states free in solution and states bound by micelles was found. With an increase in the concentration of rhamnolipids, the proportion of bound naphthalene molecules increases from 50% at CRL = 2 g/L to 100% at CRL ≥ 50 g/L. The micelle‐water partition coefficient Km and the molar solubilization ratio MSR were calculated. [ABSTRACT FROM AUTHOR]

Multi‐exponential decay is prevalent in magnetic resonance spectroscopy, relaxation, and imaging. This paper describes simple MATLAB and Python functions and scripts for regularized multi‐exponential analysis methods for 1D and 2D data and example test problems and experiments. Regularized least‐squares solutions provide production‐quality outputs with robust stopping rules in ~5 and ~20 lines of code for 1D and 2D inversions, respectively. The software provides an open‐architecture simple solution for transforming exponential decay data to the distribution of their decay lifetimes. Examples from magnetic resonance relaxation of a complex fluid, a Danish North Sea crude oil, and fluid mixtures in porous materials—brine/crude oil mixture in North Sea reservoir chalk—are presented. Developed codes may be incorporated in other software or directly used by other researchers, in magnetic resonance relaxation, diffusion, and imaging or other physical phenomena that require multi‐exponential analysis. [ABSTRACT FROM AUTHOR]

Coal seam water injection is an effective technique for dust reduction in coal mines. Imbibition is an important means of water transport in coal seams and is influenced by coal bedding. The spatial distribution of water in the seepage process was obtained, and the spontaneous seepage characteristics and water transport mechanisms of coals containing different layered angles were revealed by NMR. Results show that the bedding mainly serves as the water flow channels in the imbibition. When the angle increases, the imbibition rate of adsorption pores and seepage pores in the early stage decreases. The imbibition is firstly transported to the top quickly along the bedding flow channel, 1.5h for 0° bedding coal sample, 24h for 90°, when the water reached its apex, the curve no longer changed and imbibition proceeded slowly. With the increase of bedding angle, the imbibition equilibrium time increased from 3h to 30h, up to 9 times more, the maximum imbibition rate decreases significantly, reduced from 5.64 g/h to 1.13 g/h, the flow resistance increases, and the remaining capillary force after equilibrium increases from 0.007 Pa to 5.24 Pa. When the capillary force cannot overcome the flow resistance, the imbibition reaches equilibrium. [ABSTRACT FROM AUTHOR]

A combination of 1D and 2D NMR techniques, including HMQC, HSQC, 1H-1H COSY and HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of three 3-[substituted methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-ones—3-[(4-methoxyphenyl)methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-one, 3-[(4-fluorophenyl)methylidene]-1H,3H-naphtho-[1,8-cd]-pyran-1-one and 3-[(thiophen-3-yl)methylidene]-1H,3H-naphtho[1,8-cd]-pyran-1-one. The heteronuclear coupling constants 1–4JCF and 3–4JHF were correspondingly determined. Additionally, IR and Raman spectral data were provided in support of the assigned structures. [ABSTRACT FROM AUTHOR]

Multiple sclerosis (MS) is a neurodegenerative and inflammatory disease of the central nervous system (CNS) that leads to a loss of myelin. There are three main types of MS: relapsing-remitting MS (RRMS) and primary and secondary progressive disease (PPMS, SPMS). The differentiation in the pathogenesis of these two latter courses is still unclear. The underlying mechanisms of MS are yet to be elucidated, and the treatment relies on immune-modifying agents. Recently, lipidomics and metabolomics studies using human biofluids, mainly plasma and cerebrospinal fluid (CSF), have suggested an important role of lipids and metabolites in the pathophysiology of MS. In this review, the results from studies on metabolomics and lipidomics analyses performed on biological samples of MS patients and MS-like animal models are presented and analyzed. Based on the collected findings, the biochemical pathways in human and animal cohorts involved were investigated and biological mechanisms and the potential role they have in MS are discussed. Limitations and challenges of metabolomics and lipidomics approaches are presented while concluding that metabolomics and lipidomics may provide a more holistic approach and provide biomarkers for early diagnosis of MS disease. [ABSTRACT FROM AUTHOR]

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The purpose of this paper is to identify an efficient, sustainable, and "green" approach to address the challenges of the preservation of hypogeum heritage, focusing on the problem of moisture, a recurring cause of degradation in porous materials, especially in catacombs. Conventional and novel technologies have been used to address this issue with a completely non-destructive approach. The article provides a multidisciplinary investigation making use of advanced technologies and analysis to quantify the extent and distribution of water infiltration in masonry before damage starts to be visible or irreversibly causes damage. Four different technologies, namely Portable Nuclear Magnetic Resonance (NMR), Audio Frequency–Acoustic Imaging (AF–AI), Laser-Induced Fluorescence (LIF), Infrared Thermography (IRT), and 3D Laser Scanning (RGB-ITR), were applied in the Priscilla catacombs in Rome (Italy). These imaging techniques allow the characterisation of the deterioration of painted surfaces within the delicate environment of the Greek chapel in the Priscilla catacombs. The resulting high-detailed 3D coloured model allowed for easily referencing the data collected by the other techniques aimed also at the study of the potential presence of salt efflorescence and/or microorganisms. The results supply an efficient and sustainable tool aimed at cultural heritage conservation but also at the creation of digital documentation obtained with green methodologies for a wider sharing, ensuring its preservation for future generations. [ABSTRACT FROM AUTHOR]

Background: Galatella is a genus in the family Asteraceae, represented by 35-45 species. Considering the high effectiveness of the ethyl acetate (EtOAc) fraction of G. grimmii against Mycobacterium tuberculosis (MIC = 0.5 µg/mL), a bioassay-directed fractionation of this extract was carried out. Methods: The methanolic extract of the aerial parts of G. grimmii was obtained using maceration, then it was suspended in water and partitioned with petroleum ether, dichloromethane (CH2Cl2), EtOAc, and n-butanol (n-BuOH), successively. The most potent fraction (EtOAc), was selected for further isolation by Sephadex LH–20 and semi-preparative HPLC to obtain active compounds. Results: Fractionation of the EtOAc solvent fraction resulted in the characterization of five compounds, among them, compounds 1 and 2 showed the highest anti-mycobacterial effects with MICs of 0.062 and 1.00 µg/mL against H37Rv M. tuberculosis, respectively, which were higher than those of rifampin (MIC of 1.25 µg/mL) and isoniazid (MIC of 0.31 µg/mL), as positive controls. Also, compound 1 ​​inhibited all tested strains of drug-resistant Mycobacterium (MDR and XDR). Notably, the isolated compounds have been reported for the first time from G. grimmii. Conclusion: Due to the potent anti-mycobacterial effect of isolated compounds from G. grimmii, this study could pave the way for developing a novel class of natural anti-tuberculosis compounds. [ABSTRACT FROM AUTHOR]

The global potential of therapeutic plants in treating microbial illnesses is evident. This study focuses on the Plumbago zeylanica (P.zeylanica)plant and aims to isolate and investigate a bioactive compound with antifungal, antioxidant, and cancer-fighting properties. The compound identified as 2,4-Ditert butyl phenol (2,4-DTBP) was successfully extracted from P. zeylanica using Ethyl acetate and confirmed through GC–MS analysis. The antioxidant effects of 2,4-DTBP are well-known as it effectively suppresses oxidation, preventing material degradation and disintegration. Its ability to neutralize free radicals and reduce reactive oxygen species production makes it valuable in stabilizing various compounds. Notably, it enhances the durability and endurance of plastics, rubber, and polymers. The isolation and purification of 2,4-DTBP were accomplished using HPLC, and its structure was characterized as C14H22O through 1H NMR analysis. The fungicidal activity of 2,4-DTBP against Botrytis cinerea was proven through agar plate assay, and its cytotoxic activity was evaluated using MCF-7 cells (a breast carcinoma cell line) with an identified IC50 value of 5 μg/ml. This study provides insight into the medicinal properties of 2,4-DTPB and its effectiveness against cancer cells. Overall, further investigation and exploration of 2,4-DTBP's potential in cancer research would contribute to its potential application as a novel therapeutic agent in the future. [ABSTRACT FROM AUTHOR]