Magnetic Resonance Data Research Articles

Synthesis and photoluminescent studies of orange–red emissive samarium(III) complexes with 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione and 2,2′-bipyridine and its distinctive analogous

Highly luminescent octa-coordinated samarium(III) complexes including [Sm(TFDH)3(Bpy)] (Sm1), [Sm(TFDH)3(S1)] (Sm2), [Sm(TFDH)3(S2)] (Sm3) and [Sm(TFDH)3(S3)] (Sm4) were synthesized utilizing fluorinated β-diketone i.e. 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (TFDH) and bidentate auxiliary ligands. Here, S1 is 5,5ʹ-dibromo-2,2′-bipyridine; S2 is 5-bromo-5ʹ-(3,4-(ethylenedioxy)thien-2-yl)2,2′-bipyridine and S3 is 5,5′-bis(3,4-(ethylenedioxy)thien-2-yl)2,2′-bipyridine. Different properties of prepared complexes were examined using numerous characterization techniques such as elemental, FT-IR, 1H NMR, absorption and thermogravimetric analyses. Nuclear magnetic resonance (NMR) data affirms the coordination of three TFDH units and one bidentate ligand with metal ion in each complex. Sm(III) complexes exhibit thermal stability up to 250 °C when subjected to an inert atmosphere composed of nitrogen (N2) gas. The luminescent characteristics of the powdered Sm1-Sm4 complexes were also investigated. Each complex displays distinct peaks at around 564, 605, 648 and 707 nm in their emission profiles. The orange-red emission of these complexes was observed via colorimetry which strongly aligns with the highly intense peak observed at 648 nm (4G5/2→6H9/2). The strong luminosity and color coordinates suggest that the complexes could serve as potential candidates for use in OLEDs and display panel.

Complementary testing and machine learning techniques for the characterization and prediction of middle Permian tight gas sandstone reservoir quality in the northeastern Ordos Basin, China

In this study, an integrated approach for diagenetic facies classification, reservoir quality analysis and quantitative wireline log prediction of tight gas sandstones (TGSs) is introduced utilizing a combination of fit-for-purpose complementary testing and machine learning techniques. The integrated approach is specialized for the middle Permian Shihezi Formation TGSs in the northeastern Ordos Basin, where operators often face significant drilling uncertainty and increased exploration risks due to low porosities and micro-Darcy range permeabilities. In this study, detrital compositions and diagenetic minerals and their pore type assemblages were analyzed using optical light microscopy, cathodoluminescence, standard scanning electron microscopy, and X-ray diffraction. Different types of diagenetic facies were delineated on this basis to capture the characteristic rock properties of the TGSs in the target formation. A combination of He porosity and permeability measurements, mercury intrusion capillary pressure and nuclear magnetic resonance data was used to analyze the mechanism of heterogeneous TGS reservoirs. We found that the type, size and proportion of pores considerably varied between diagenetic facies due to differences in the initial depositional attributes and subsequent diagenetic alterations; these differences affected the size, distribution and connectivity of the pore network and varied the reservoir quality. Five types of diagenetic facies were classified: (ⅰ) grain-coating facies, which have minimal ductile grains, chlorite coatings that inhibit quartz overgrowths, large intergranular pores that dominate the pore network, the best pore structure and the greatest reservoir quality; (ⅱ) quartz-cemented facies, which exhibit strong quartz overgrowths, intergranular porosity and a pore size decrease, resulting in the deterioration of the pore structure and reservoir quality; (ⅲ) mixed-cemented facies, in which the cementation of various authigenic minerals increases the micropores, resulting in a poor pore structure and reservoir quality; (ⅳ) carbonate-cemented facies and (ⅴ) tightly compacted facies, in which the intergranular pores are filled with carbonate cement and ductile grains; thus, the pore network mainly consists of micropores with small pore throat sizes, and the pore structure and reservoir quality are the worst. The grain-coating facies with the best reservoir properties are more likely to have high gas productivity and are the primary targets for exploration and development. The diagenetic facies were then translated into wireline log expressions (conventional and NMR logging). Finally, a wireline log quantitative prediction model of TGSs using convolutional neural network machine learning algorithms was established to successfully classify the different diagenetic facies.

Exploring the nematicidal mechanisms and control efficiencies of oxalic acid producing Aspergillus tubingensis WF01 against root-knot nematodes.

Root-knot nematodes (RKN; Meloidogyne spp.) are among the highly prevalent and significantly detrimental pathogens that cause severe economic and yield losses in crops. Currently, control of RKN primarily relies on the application of chemical nematicides but it has environmental and public health concerns, which open new doors for alternative methods in the form of biological control. In this study, we investigated the nematicidal and attractive activities of an endophytic strain WF01 against Meloidogyne incognita in concentration-dependent experiments. The active nematicidal metabolite was extracted in the WF01 crude extract through the Sephadex column, and its structure was identified by nuclear magnetic resonance and mass spectrometry data. The strain WF01 was identified as Aspergillus tubingensis based on morphological and molecular characteristics. The nematicidal and attractive metabolite of A. tubingensis WF01 was identified as oxalic acid (OA), which showed solid nematicidal activity against M. incognita, having LC50 of 27.48 μg ml-1. The Nsy-1 of AWC and Odr-7 of AWA were the primary neuron genes for Caenorhabditis elegans to detect OA. Under greenhouse, WF01 broth and 200 μg ml-1 OA could effectively suppress the disease caused by M. incognita on tomatoes respectively with control efficiency (CE) of 62.5% and 70.83%, and promote plant growth. In the field, WF01-WP and 8% OA-WP formulations showed moderate CEs of 51.25%-61.47% against RKN in tomato and tobacco. The combined application of WF01 and OA resulted in excellent CEs of 66.83% and 69.34% toward RKN in tomato and tobacco, respectively. Furthermore, the application of WF01 broth or OA significantly suppressed the infection of J2s in tomatoes by upregulating the expression levels of the genes (PAL, C4H, HCT, and F5H) related to lignin synthesis, and strengthened root lignification. Altogether, our results demonstrated that A. tubingensis WF01 exhibited multiple weapons to control RKN mediated by producing OA to lure and kill RKN in a concentration-dependent manner and strengthen root lignification. This fungus could serve as an environmental bio-nematicide for managing the diseases caused by RKN.

Chromomycins from soil-derived Streptomyces sp. inhibit the growth of human non-small cell lung cancer cells by targeting c-FLIP

Three chromomycin derivatives, chromomycins A3 (1, CA3), A5 (2, CA5), and monodeacetylchromomycin A3 (3, MDA-CA3), were identified from the soil-derived Streptomyces sp. CGMCC 26516. A reinvestigation of the structure of CA5 is reported, of which the absolute configuration was unambiguously determined for the first time to be identical with that of CA3 based on nuclear magnetic resonance (NMR) data analysis as well as NMR and electronic circular dichroism calculations. Compounds 1–3 showed potent cytotoxicity against the non-small-cell lung cancer (NSCLC) cells (A549, H460, H157-c-FLIP, and H157-LacZ) and down-regulated the protein expression of c-FLIP in A549 cells. The IC50 values of chromomycins in H157-c-FLIP were higher than that in H157-LacZ. Furthermore, si-c-FLIP promoted anti-proliferation effect of chromomycins in NSCLC cells. In nude mice xenograft model, 1 and 2 both showed more potent inhibition on the growth of H157-lacZ xenografts than that of H157-c-FLIP xenografts. These results verify that c-FLIP mediates the anticancer effects of chromomycins in NSCLC.

Optimized uniform sampling and validation of fiber tracts from magnetic resonance tractography for in vivo architectural measurement of human forearm muscles.

In vivo muscle architectural parameters can be calculated from the fiber tracts using magnetic resonance (MR) tractography. However, the reconstructed tracts may be unevenly distributed within the muscle volume and there lacks commonly used metric to quantitatively evaluate the validity of the tracts. Our objective is to measure forearm muscle architecture by uniformly sampling fiber tracts from the candidate streamlines in MR tractography and validate the reconstructed fiber tracts qualitatively and quantitatively. We proposed farthest streamline sampling (FSS) to uniformly sample fiber tracts from the candidate streamlines. The method was evaluated on the MR data acquired from 12 healthy subjects for 17 forearm muscles and was compared with two conventional methods through uniform coverage performance. Anatomical correctness was verified by: 1. visually assessing fiber orientation, 2. checking whether architectural parameters were within physiological ranges and 3. classifying architectural types. The proposed FSS yielded optimal uniform coverage performance among the three methods (P<0.05). FSS reduced the sampling of long tracts (10% fiber length reduction, P<0.05), and the estimated architectural parameters were within the physiological ranges (P<0.05). The tractography visually matched cadaveric specimens. The architectural types of 16 muscles were correctly classified except for the palmaris longus, which exhibited a linear arrangement of fiber endpoints (R2 = 0.95±0.02, P<0.001). The proposed FSS method reconstructed uniformly distributed fiber tracts and the anatomical correctness of the reconstructed tracts was verified. The novel methods allow for accurate in vivo muscle architectural measurement, which was demonstrated through the characterization of architectural properties in human forearm muscles.

Phytochemical analysis and the first report of decyl gallate and 4-ethoxycoumarin from marine seagrass Posidonia oceanica collected from Benghazi beach Libya

The goal of this research is to examine the chemical composition of the plant and identify the phytochemical constituents of the endemic seagrass species in the Mediterranean Sea, Posidonia oceanica, which has historically been used for a variety of purposes. After doing chemical screening, the existence of triterpenoid and phenolic proteins was discovered. Using preparative thin-layer chromatography and flash column chromatography techniques, seven phenolic compounds were isolated from the methanolic extracts of several plant parts. Namely decyl gallate, sinapinic acid, alpha-methyl cinnamic acid, acetosyringone, and chlorogenic acid from leaves, 4-ethoxycoumarin from rhizomes, and syringic acid from roots. The structures of these compounds were elucidated using spectroscopic methods such as ‘H and 13C-NMR. The spectra were analyzed and visualized using Mnova software and compared with standard spectra from the Willy spectra database, biological magnetic resonance data bank, and chemical book. This is the first report of decyl gallate and 4-ethoxycoumarin from the plant. This study contributes to the understanding of the phytochemical profile of Posidonia oceanica and provides valuable insights into its potential applications in various fields, including medicine, agriculture, and industry.

Phosphorylation by Protein Kinase C Weakens DNA-Binding Affinity and Folding Stability of the HMGB1 Protein.

The HMGB1 protein typically serves as a DNA chaperone that assists DNA-repair enzymes and transcription factors but can translocate from the nucleus to the cytoplasm or even to extracellular space upon some cellular stimuli. One of the factors that triggers the translocation of HMGB1 is its phosphorylation near a nuclear localization sequence by protein kinase C (PKC), although the exact modification sites on HMGB1 remain ambiguous. In this study, using spectroscopic methods, we investigated the HMGB1 phosphorylation and its impact on the molecular properties of the HMGB1 protein. Our nuclear magnetic resonance (NMR) data on the full-length HMGB1 protein showed that PKC specifically phosphorylates the A-box domain, one of the DNA binding domains of HMGB1. Phosphorylation of S46 and S53 was particularly efficient. Over a longer reaction time, PKC phosphorylated some additional residues within the HMGB1 A-box domain. Our fluorescence-based binding assays showed that the phosphorylation significantly reduces the binding affinity of HMGB1 for DNA. Based on the crystal structures of HMGB1-DNA complexes, this effect can be ascribed to electrostatic repulsion between the negatively charged phosphate groups at the S46 side chain and DNA backbone. Our data also showed that the phosphorylation destabilizes the folding of the A-box domain. Thus, phosphorylation by PKC weakens the DNA-binding affinity and folding stability of HMGB1.

Estimation of pore-type distribution utilizing petrophysical data and rock physics modeling on an Iranian carbonate reservoir

Pore types in carbonate reservoirs are more complex than their sandstone counterparts due to the wide spectrum of their depositional environments and their more complicated post-depositional processes. This means that a good knowledge of pore types is vital in determining carbonate formation’s elastic and reservoir properties. This study aims to develop a multi-physics approach to determine pore-type variations in a carbonate reservoir using well log information from one of the oilfields of the Abadan Plain in southwest Iran. Firstly, we determined lithology, porosity, and fluid content by interpreting conventional well logs (gamma ray, resistivity, density, neutron, photoelectric, and P-wave sonic). Then, nuclear magnetic resonance data were used to determine different pore types within the Main Ilam and Sarvak formations. We distinguished between clay, micro, meso, and macro pore types. We confirmed our interpretation results using thin sections, scanning electron microscopy photographs, and pore-size distribution on the available core plugs. Finally, a carbonate rock physics model was employed to model sonic velocities using petrophysical interpretation along with pore-type determination results. A good match between modeled and measured sonic velocities confirmed that using nuclear magnetic resonance data for pore-type determination can reasonably estimate pore-type variations needed for rock physics modeling. The standard industry procedure for carbonate rock physics modeling uses sonic logs, core data, or thin sections to determine pore types. We offer a substitute approach with reasonable accuracy for pore-type modeling needed for carbonate rock physics modeling. We modeled pore types independently from sonic velocity and used them to predict P-wave velocity with a correlation coefficient of 92 and 64 percent accuracy in the Main Ilam and Sarvak formations.Graphical abstract

Soybean protein isolate-sodium alginate double network emulsion gels: Mechanism of formation and improved freeze-thaw stability

Soybean protein isolate (SPI) is widely used in the food industry. However, SPI-based emulsion gels tend to aggregate and undergo oiling-off during freeze-thawing. In this study, emulsion gels were prepared by a combination of heat treatment and ionic cross-linking using SPI and sodium alginate (SA) as raw materials. The focus was on exploring the mechanistic effects of the SPI-SA double network structure on the freeze-thaw stability of emulsion gels. The results showed that the addition of SA could form different types of network structures with SPI, due to different degrees of phase separation. In addition, SA appearing on the SPI network indicated that the addition of Ca2+ shielded the electrostatic repulsion between SPI and SA to form SPI-SA complexes. The disappearance of the characteristic peaks of SA and SPI in Fourier transform infrared spectroscopy analysis also confirmed this view. Low-field nuclear magnetic resonance data revealed that SA played a role in restricting water migration within the emulsion gels, increasing bound water content, and thereby improving the water-holding capacity of the emulsion gels. Therefore, the incorporation of SA improved the freeze-thaw stability of SPI emulsion gels. These findings offer a theoretical basis and technical support for SPI application in frozen products.

Insights into Nuclear Magnetic Resonance Data Pre-processing: A Comprehensive Review

Insights into Nuclear Magnetic Resonance Data Pre-processing: A Comprehensive Review

Engineering of Aromatic Naphthalene and Solvent Molecules to Optimize Chemical Prelithiation for Lithium-Ion Batteries.

A cost-effective chemical prelithiation solution, which consists of Li+, polyaromatic hydrocarbon (PAH), and solvent, is developed for a model hard carbon (HC) electrode. Naphthalene and methyl-substituted naphthalene PAHs, namely 2-methylnaphthalene and 1-methylnaphthalene, are first compared. Grafting an electron-donating methyl group onto the benzene ring can decrease electron affinity and thus reduce the redox potential, which is validated by density functional theory calculations. Ethylene glycol dimethyl ether (G1), diethylene glycol dimethyl ether, and triethylene glycol dimethyl ether solvents are then compared. The G1 solution has the highest conductivity and least steric hindrance, and thus the 1-methylnaphthalene/G1 solution shows superior prelithiation capability. In addition, the effects of the interaction time between Li+ and 1-methylnaphthalene in G1 solvent on the electrochemical properties of a prelithiated HC electrode are investigated. Nuclear magnetic resonance data confirm that 10-h aging is needed to achieve a stable solution coordination state and thus optimal prelithiation efficacy. It is also found that appropriate prelithiation creates a more Li+-conducing and robust solid-electrolyte interphase, improving the rate capability and cycling stability of the HC electrode.

Solution-state methyl NMR spectroscopy of large non-deuterated proteins enabled by deep neural networks

Methyl-TROSY nuclear magnetic resonance (NMR) spectroscopy is a powerful technique for characterising large biomolecules in solution. However, preparing samples for these experiments is demanding and entails deuteration, limiting its use. Here we demonstrate that NMR spectra recorded on protonated, uniformly 13C labelled samples can be processed using deep neural networks to yield spectra that are of similar quality to typical deuterated methyl-TROSY spectra, potentially providing information for proteins that cannot be produced in bacterial systems. We validate the methodology experimentally on three proteins with molecular weights in the range 42–360 kDa. We further demonstrate the applicability of our methodology to 3D NOESY spectra of Escherichia coli Malate Synthase G (81 kDa), where observed NOE cross-peaks are in good agreement with the available structure. The method represents an advance in the field of using deep learning to analyse complex magnetic resonance data and could have an impact on the study of large biomolecules in years to come.

Targeting EGFR by Newer 1-(3,5-Bis((E)-4‑hydroxy-3-methoxystyryl)-1H-pyrazol-1-yl)-2-((substituted phenyl)amino)ethan-1-one Analogues for the Treatment of Cancer: Synthesis, In-vitro and In-silico Studies

Several curcumin analogues (C01-C03) were prepared in green solvent (water-glycerol; 2:1 v/v) with boric acid (10% mol solution in glycerol). All the compounds were characterized by spectroscopical techniques including infrared (IR), nuclear magnetic resonance (1H and 13C NMR) and mass spectral data. In accordance with the National Cancer Institute (NCI US) protocol, the curcumin analogues (C01-C03) were evaluated at 10 µM against 60 NCI cancer cell lines. One of the compounds (C01) was further evaluated in five dose assays. 1-(3,5-Bis((E)-4‑hydroxy-3-methoxystyryl)-1H-pyrazol-1-yl)-2-((4-chlorophenyl)amino)ethan-1-one (C01), exhibited a lethal effect on HL-60(TB) (PGI = 111.56) and MDA-MB-435 (PGI = 107.11). Additionally, the compound (C01) exhibited good inhibitory action against forty cancer cell lines with PGI 100 to >68 percent and moderate inhibitory action against fourteen cancer cell lines. The compound (C01) exhibited promising anticancer activity in five dose assays, with a mean GI50 value of 3.31 µM. Against the leukemia cell line SR, the compound showed the best response, with a GI50 value of 0.341 µM. All the curcumin analogous (C01-C03) demonstrated efficient binding against the AZD9291 binding site of EGFR with docking score of −6.849 to −7.444 kcal/mol. The compounds (C01-C03) demonstrated three H-bonds with the residue Met793, Lys728 and Asn842, and two halogen bonds with the residue Lys745 and Glu762. The MD simulation studies was performed against the curcumin analogue (C01) and compared with the standard drug gefitinib.

Effects of Phosphorylation on Protein Backbone Dynamics and Conformational Preferences.

Phosphorylations are the most common and extensively studied post-translational modification (PTM) of proteins in eukaryotes. They constitute a major regulatory mechanism, modulating protein function, protein-protein interactions, as well as subcellular localization. Phosphorylation sites are preferably located in intrinsically disordered regions and have been shown to trigger structural rearrangements and order-to-disorder transitions. They can therefore have a significant effect on protein backbone dynamics or conformation, but only sparse experimental data are available. To obtain a more general description of how and when phosphorylations have a significant effect on protein behavior, molecular dynamics (MD) currently provides the only suitable framework to study these effects at a large scale in atomistic detail. This study develops a systematic MD simulation framework to explore the influence of phosphorylations on the local backbone dynamics and conformational propensities of proteins. Through a series of glycine-backbone peptides, we studied the effects of amino acid residues including the three most common phosphorylations (Ser, Thr, and Tyr), on local backbone dynamics and conformational propensities. We further extended our study to investigate the interactions of all such residues between position i to positions i + 1, i + 2, i + 3, and i + 4 in such peptides. The final data set comprises structural ensembles for 3393 sequences with more than 1 μs of sampling for each ensemble. To validate the relevance of the results, the structural and conformational properties extracted from the MD simulations are compared to NMR data from the Biological Magnetic Resonance Data Bank. The systematic nature of this study enables the projection of the gained knowledge onto any phosphorylation site in the proteome and provides a general framework for the study of further PTMs. The full data set is publicly available, as a training and reference set.

Modeling sub‐resolution porosity of a heterogeneous carbonate rock sample

AbstractAccurately estimating the petrophysical properties of heterogeneous carbonate rocks across various scales poses significant challenges, particularly within the context of water and hydrocarbon reservoir studies. Digital rock analysis techniques, such as X‐ray computed microtomography and synchrotron‐light‐based imaging, are increasingly employed to study the complex pore structure of carbonate rocks. However, several technical limitations remain, notably the need to balance the volume of interest with the maximum achievable resolution, which is influenced by geometric properties of the source–detector distance in each apparatus. Typically, higher resolutions necessitate smaller sample volumes, leading to a portion of the pore structure (the sub‐resolution or unresolved porosity), that remain undetected. In this study, X‐ray microtomography is used to infer the fluid flow properties of a carbonate rock sample having a substantial fraction of porosity below the imaging resolution. The existence of unresolved porosity is verified by comparisons with nuclear magnetic resonance (NMR) data. We introduce a methodology for modeling the sub‐resolution pore structure within images by accounting for unresolved pore bodies and pore throats derived from a predetermined distribution of pore throat radii. The process identifies preferential pathways between visible pores using the shortest distance and establishes connections between these pores by allocating pore bodies and throats along these paths, while ensuring compatibility with the NMR measurements. Single‐phase flow simulations are conducted on the full volume of a selected heterogeneous rock sample by using the developed pore network model. Results are then compared with petrophysical data obtained from laboratory measurements.

Relativistic Quantum Chemical Investigation of Actinide Covalency Measured by Electron Paramagnetic Resonance Spectroscopy.

We investigate actinide covalency effects in two [AnCptt3] (An = Th, U) complexes recently studied with pulsed electron paramagnetic resonance spectroscopy, using the Hyperion package to obtain relativistic hyperfine coupling constants from relativistic multiconfigurational wave functions. 1H and 13C HYSCORE simulations using the computed parameters show excellent agreement with the experimental data, highlighting the accuracy of modern relativistic ab initio methods. The extent of covalency indicated from the calculations on [ThCptt3] is in agreement with the original report based on traditional spectral fitting methods, while the covalency in [UCptt3] is found to be previously overestimated. The latter is due to the paramagnetic spin-orbit effect that arises naturally in a relativistic theory of hyperfine coupling and yet was not accounted for in the original study, thus highlighting the necessity of relativistic approaches for the interpretation of magnetic resonance data pertaining to actinides.

DFUSNN: zero-shot dual-domain fusion unsupervised neural network for parallel MRI reconstruction

Objective. Recently, deep learning models have been used to reconstruct parallel magnetic resonance (MR) images from undersampled k-space data. However, most existing approaches depend on large databases of fully sampled MR data for training, which can be challenging or sometimes infeasible to acquire in certain scenarios. The goal is to develop an effective alternative for improved reconstruction quality that does not rely on external training datasets. Approach. We introduce a novel zero-shot dual-domain fusion unsupervised neural network (DFUSNN) for parallel MR imaging reconstruction without any external training datasets. We employ the Noise2Noise (N2N) network for the reconstruction in the k-space domain, integrate phase and coil sensitivity smoothness priors into the k-space N2N network, and use an early stopping criterion to prevent overfitting. Additionally, we propose a dual-domain fusion method based on Bayesian optimization to enhance reconstruction quality efficiently. Results. Simulation experiments conducted on three datasets with different undersampling patterns showed that the DFUSNN outperforms all other competing unsupervised methods and the one-shot Hankel-k-space generative model (HKGM). The DFUSNN also achieves comparable results to the supervised Deep-SLR method. Significance. The novel DFUSNN model offers a viable solution for reconstructing high-quality MR images without the need for external training datasets, thereby overcoming a major hurdle in scenarios where acquiring fully sampled MR data is difficult.

Chemoreactome screening of aquacobalamin and heptamethyl ester of cyanoaquacobyrinic acid cytotoxic effects on tumor cells with experimental confirmation on BT-474 and A549 cell

Background. The search for an effective and safe pharmacotherapy for tumor diseases includes the evaluation of the action of candidate molecules on various types of tumor cells. Vitamin B12 and its derivatives are promising molecules whose properties can be controlled through chemical modifications.Objective: conducting in silico chemoreactom screening and in vitro experimental study of aquacobalamin and heptamethyl ester of cyanoaquacobyrinic acid (HECСA).Material and methods. Chemoreactome screening was carried out on the basis of a problem-oriented theory of chemograph isomorphism analysis, which is an extension of the algebraic approach to machine learning and recognition problems. Trainable algorithms for calculating chemical distances between molecules were used, on the basis of which the values of half-maximal inhibitory concentration (IC50) were calculated. Screening was carried out for 470 cultures of human tumor cells, including SNB19 (astrocytoma), HCT116 (colon cancer), HeLa (cervical carcinoma), BT-474 (breast duct carcinoma), and A549 (lung carcinoma) cell lines. Dicyanocobyric acid heptamethyl ester ((CN)2Cby(OCH3)7) was obtained by boiling a solution of vitamin B12 in methanol with sulfuric acid (1.0 M) for 4 days. HECСA ((CN)(H2O)Cby(OCH3)7) was obtained by vacuum drying an aqueous solution of (CN)2Cby(OCH3)7 (pH 4.0 and 25 °С). The ester structure and purity were confirmed by 1H nuclear magnetic resonance data, elemental analysis, and MALDI-ToF (matrix-assisted laser desorption/ionization time of flight) mass spectroscopy. Experimental studies of tumor cell cultures were carried out using the MTT testwith aquacobalamin and HECСA on cell lines of immortalized (telomerized) fibroblasts (Fb-hTERT), lung carcinoma (A549), and breast duct cancer (BT-474).Results. Chemoreactome screening of the effects of molecules on tumor cells made it possible to obtain estimates of cell growth IC50 for 470 tumor cell lines. Depending on cell line and vitamin B12 derivative molecule, IC50 values varied in a fairly wide range: from 15 to 2000 nM. In vitro studies on cultures of two human tumor cell lines (BT-474 and A549) and telomerized Fb-hTERT fibroblasts confirmed the cytotoxic effect of aquacobalamin and its hydrophobic derivative HECСA. It was shown that aquacobalamin had weak cytotoxic properties in the concentration range of 3.125–200 µg/l (IC50 &gt; 200 nM), and HECСA significantly reduces the survival of BT-474 and A549 tumor cell lines at high concentrations (100–200 µg/l, IC50 about 100 nM).Conclusion. Correspondence was shown between the results of in silico chemoreactome screening and in vitro cell culture studies: IC50 values for HECСA were significantly lower than for aquacobalamin, and the conversion factor from chemoreactome estimates to experimental ones was almost the same (2.64 for BT-474, and 2.63 for A549). The results of chemoreactome screening for other tumor cell lines can be used to plan further cell experiments with vitamin B12 derivatives.

Clinical and imaging characteristics of patients with cardiac amyloidosis- a single center observational study

Amyloidosis is a disease characterized by the deposition of protein fibrils. Cardiac involvement is a significant factor in determining prognosis. This study aimed to examine the clinical profile, outcomes, and long-term mortality rates in patients with transthyretin (ATTR) and amyloid light-chain (AL) amyloidosis. The retrospective cohort study included 94 patients with amyloidosis (69 with AL and 25 with ATTR amyloidosis) diagnosed between 2010 and 2022. The study involved multimodality imaging (ECG, echocardiography and cardiac magnetic resonance (CMR) data and survival analyses. Patients with ATTR amyloidosis were older and had a higher proportion of males compared to those with AL amyloidosis. Cardiac involvement was more prevalent in the ATTR group, including atrial fibrillation (AF), while pleural and pericardial effusion were more frequent in the AL group. Biomarkers such as NT-proBNP and troponin T were significantly elevated in both groups and were associated with all-cause mortality only in univariate analyses. CMR data, especially typical late gadolinium enhancement (LGE) was not associated with increased mortality, while pleural effusion and left atrial dilatation on echocardiography were identified as powerful predictors of mortality. In conclusion, both AL and ATTR amyloidosis exhibited poor outcomes. Cardiac involvement, particularly dilated left atrium and pleural effusion on echocardiography were associated with an increased risk of mortality, while typical LGE on CMR was not.

Cumulative Data of 1H and 13C NMR Signals and Specific Rotations of Eremophilane Sesquiterpenoids. 4. 10H-3-O-Furanoeremophilanes

1H and 13C nuclear magnetic resonance (NMR) data and specific rotations of eremophilane sesquiterpenoids are cumulated as a series of review articles. This fourth chapter focuses on furanoeremophilanes bearing 10H with C-3 oxygen functionality, and 175 10H-furanoeremophilanes with 3-O functionality are listed in 38 tables. Those with 15,6-lactones and 6,15-ethers are included in this chapter. Dihydrofurans, lactols, dimers, nor- and seco-compounds, and other related compounds, are not included in this chapter. These data may help chemists working in the area of natural products chemistry and synthetic scientists as well as computational chemists.