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The gut microbiota is a complex ecosystem composed of many bacteria and their metabolites.It plays an irreplaceable role in human digestion, nutrient absorption, energy supply, fat metabolism, immune regulation, and many other aspects. Exploring the structure and function of the gut microbiota, as well as their key genes and metabolites, will enable the early diagnosis and auxiliary diagnosis of diseases, new treatment methods, better effects of drug treatments, and better guidance in the use of antibiotics. The identification of gut microbiota plays an important role in clinical diagnosis and treatment, as well as in drug research and development. Therefore, it is necessary to conduct a comprehensive review of this rapidly evolving topic. Traditional identification methods cannot comprehensively capture the diversity of gut microbiota. Currently, with the rapid development of molecular biology, the classification and identification methods for gut microbiota have evolved from the initial phenotypic and chemical identification to identification at the molecular level. This review integrates the main methods of gut microbiota identification and evaluates their application. We pay special attention to the research progress on molecular biological methods and focus on the application of high-throughput sequencing technology in the identification of gut microbiota. This revolutionary method for intestinal flora identification heralds a new chapter in our understanding of the microbial world. [ABSTRACT FROM AUTHOR]

Amide compounds exhibit tautomerism which is an important property in organic synthesis. Evidence for the occurrence of tautomeric forms for amido-imidols is interpreted via mass spectrometry techniques. The tautomeric equilibrium of pyrimidone moiety was rationalized and the existence of amido-imidol tautomerism in 6-methyl-4-(3-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester (6M3NP) was verified. The proton nuclear magnetic resonance splitting pattern shows the intramolecular hydrogen bonding between the keto-enol forms which evidences through a fluctuation in the integration value of C4 proton. Synthesis proceeds through novel BF3-OEt2 catalysed one-pot, simple, efficient, minimal catalyst usage, compatible, outstanding yield, and rapid protocol for the Tetrahydropyrimidinones via Biginelli reaction is described. The titled compound 6M3NP was characterized by infrared and nuclear magnetic resonance. The compound was screened for antimicrobial activity against 3 microbes which showed a high zone of inhibition when compared to standard streptomycin. The antioxidant activity using 2,2-diphenyl-1-picryl-hydrazyl-hydrate assay gave a promising IC50 value of 14.11 µM. The more the radical scavenging activity the greater the chance of functioning as an anticancer agent. 6M3NP was tested against breast cancer cells after scrutiny with 60 cell lines. Clonogenicity and soft agar colony formation were significantly reduced in MCF7, MDA-MB-231, and T47D breast cancer cells after treatment with 6M3NP. The in-silico dock score obtained for the title compound was 62.845 which is 40% more than the standard drug Nifedipine. In-vitro cell line analysis results showed that the title compound possesses maximum activity than commercial drug Nifedipine against cardiovascular disease as a calcium channel blocker. [ABSTRACT FROM AUTHOR]

Amide compounds exhibit tautomerism which is an important property in organic synthesis. Evidence for the occurrence of tautomeric forms for amido-imidols is interpreted via mass spectrometry techniques. The tautomeric equilibrium of pyrimidone moiety was rationalized and the existence of amido-imidol tautomerism in 6-methyl-4-(3-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester (6M3NP) was verified. The proton nuclear magnetic resonance splitting pattern shows the intramolecular hydrogen bonding between the keto-enol forms which evidences through a fluctuation in the integration value of C4 proton. Synthesis proceeds through novel BF3-OEt2 catalysed one-pot, simple, efficient, minimal catalyst usage, compatible, outstanding yield, and rapid protocol for the Tetrahydropyrimidinones via Biginelli reaction is described. The titled compound 6M3NP was characterized by infrared and nuclear magnetic resonance. The compound was screened for antimicrobial activity against 3 microbes which showed a high zone of inhibition when compared to standard streptomycin. The antioxidant activity using 2,2-diphenyl-1-picryl-hydrazyl-hydrate assay gave a promising IC50 value of 14.11 µM. The more the radical scavenging activity the greater the chance of functioning as an anticancer agent. 6M3NP was tested against breast cancer cells after scrutiny with 60 cell lines. Clonogenicity and soft agar colony formation were significantly reduced in MCF7, MDA-MB-231, and T47D breast cancer cells after treatment with 6M3NP. The in-silico dock score obtained for the title compound was 62.845 which is 40% more than the standard drug Nifedipine. In-vitro cell line analysis results showed that the title compound possesses maximum activity than commercial drug Nifedipine against cardiovascular disease as a calcium channel blocker. [ABSTRACT FROM AUTHOR]

Graph neural networks have been successfully applied to machine learning models related to molecules and crystals, due to the similarity between a molecule/crystal and a graph. In this paper, we present three models that are trained with high-quality experimental data to predict three molecular properties (Kováts retention index, normal boiling point, and mass spectrum), using the same GNN architecture. We show that graph representations of molecules, combined with deep learning methodologies and high-quality data sets, lead to accurate machine learning models to predict molecular properties.

Using a specially designed time-of-flight mass reflectron with a heating element inside the device, which makes it possible to heat solid samples and analyze the gases released from them, protective graphite tiles covering almost the entire plasma-facing surface of the Globus-M2 tokamak vacuum chamber were studied. Mass spectrometric analysis made it possible to determine the composition of the released gases to estimate their quantities, and thus to quantitatively characterize the quality of cleaning and degassing of tiles. It is shown that as a result of the applied method for processing tiles, the content of the light hydrogen isotope— protium, water, carbon monoxide and dioxide decreased several times, and the content of deuterium and helium isotopes decreased almost to zero. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Food Safety & Quality is the property of Journal of Food Safety & Quality Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Background: Despite all modern advances in medicine, an effective drug for treating sepsis has yet to be found. The discovery of CMPK2 spurred hopes for the treatment of sepsis. However, CMPK2‐untapped target inhibitors are still an enormous obstacle that has hindered the CMPK2‐centric treatment of sepsis. Methods: Here, we found that the CMPK2 gene is highly expressed in the whole blood of sepsis patients by RNA‐Seq. First, recombinant CMPK2 was purified by a eukaryotic expression purification system, and the activity of recombinant CMPK2 was detected by the ADP‐GLO assay. Second, we developed an affinity MS strategy combined with quantitative lysine reactivity profiling to discover CMPK2 ligands from the active ingredients of Chinese herbs. In addition, the dissociation constant Kd of the ligand and the target protein CMPK2 was further detected by microscale thermophoresis technology. Third, we used this strategy to identify a naturally sourced small molecule, dracorhodin (DP). Using mass spectrometry‐based quantitative lysine reactivity profiling combined with a series of mutant tests, the results show that K265 acts as a bright hotspot of DP inhibition of CMPK2. Fourth, immune‐histochemical staining, ELISAs, RT‐qPCR, flow cytometry and immunoblotting were used to illustrate the potential function and related mechanism of DP in regulating sepsis injury. Results: Our results suggest that DP exerts powerful anti‐inflammatory effects by regulating the NLRP3 inflammasome via the lipopolysaccharide (LPS)‐induced CMPK2 pathway. Strikingly, DP significantly attenuated LPS‐induced sepsis in a mouse model, but its effect was weakened in mice with myeloid‐specific Cmpk2 ablation. Conclusion: We provide a new framework that provides more valuable information for new therapeutic approaches to sepsis, including the establishment of screening strategies and the development of target drugs to provide a theoretical basis for ultimately improving clinical outcomes for sepsis patients. Collectively, these findings reveal that DP is a promising CMPK2 inhibitor for the treatment of sepsis. [ABSTRACT FROM AUTHOR]

With the continuous improvement of biological detection technology, the scale of biological data is also increasing, which overloads the central-computing server. The use of edge computing in 5G networks can provide higher processing performance for large biological data analysis, reduce bandwidth consumption and improve data security. Appropriate data compression and reading strategy becomes the key technology to implement edge computing. We introduce the column storage strategy into mass spectrum data so that part of the analysis scenario can be completed by edge computing. Data produced by mass spectrometry is a typical biological big data based. A blood sample analysed by mass spectrometry can produce a 10 gigabytes digital file. By introducing the column storage strategy and combining the related prior knowledge of mass spectrometry, the structure of the mass spectrum data is reorganized, and the result file is effectively compressed. Data can be processed immediately near the scientific instrument, reducing the bandwidth requirements and the pressure of the central server. Here, we present Aird-Slice, a mass spectrum data format using the column storage strategy. Aird-Slice reduces volume by 48% compared to vendor files and speeds up the critical computational step of ion chromatography extraction by an average of 116 times over the test dataset. Aird-Slice provides the ability to analyze biological data using an edge computing architecture on 5G networks.

Objective: Endoplasmic reticulum-Golgi intermediate compartment 3 (ERGIC3) promotes cell proliferation and metastasis in lung cancer, but its molecular mechanism is unclear. Methods: The GLC-82 cells were randomly divided into the ERGIC3i group and the negative control group. The cells were transfected with ERGIC3 siRNA or control siRNA in the groups, respectively. The ERGIC3-interacting proteins expressed in cells or extracellularly were isolated by the immunoprecipitation method and detected by isobaric tags for relative and absolute quantitation and liquid chromatography-tandem mass spectrometry. The differentially expressed proteins were determined by bioinformatic methods. Results: After ERGIC3 knockdown, 88 extracellular differentially expressed proteins, 41 upregulated and 47 down-regulated, were detected in the supernatant of cultured cells. Among 52 intracellular differentially expressed proteins, 33 were up-regulated and 19 down-regulated. Cluster analysis showed that the extracellular differential proteins are mainly involved in Ca2+ binding and transport and I-kappa B kinase/NF-kappa B signal transduction. The upregulated proteins are mainly involved in the biological process of H3-K27 and H3-K4 methylation in cells. Co-immunoprecipitation assay showed that proteins interacting with ERGIC3 were rich in cytoskeleton construction and RHO GTPases activated p21-activated kinases. The intersection of these two research methods shows that ERGIC3 interacts with HORN and filamin A (FLNA). Conclusion: Proteomic analyses reveal that ERGIC3 acts as a vesicle transmembrane protein on the distribution of various extracellular and intracellular proteins and regulates the extracellular and intracellular biological processes by specifically binding hornin (HORN) and FLNA proteins. These findings maybe provide new methods and ideas for ERGIC3 as a therapeutic target for lung cancer. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Beijing University of Civil Engineering & Architecture is the property of Journal of Beijing University of Civil Engineering & Architecture Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Abstract Background Despite all modern advances in medicine, an effective drug for treating sepsis has yet to be found. The discovery of CMPK2 spurred hopes for the treatment of sepsis. However, CMPK2‐untapped target inhibitors are still an enormous obstacle that has hindered the CMPK2‐centric treatment of sepsis. Methods Here, we found that the CMPK2 gene is highly expressed in the whole blood of sepsis patients by RNA‐Seq. First, recombinant CMPK2 was purified by a eukaryotic expression purification system, and the activity of recombinant CMPK2 was detected by the ADP‐GLO assay. Second, we developed an affinity MS strategy combined with quantitative lysine reactivity profiling to discover CMPK2 ligands from the active ingredients of Chinese herbs. In addition, the dissociation constant Kd of the ligand and the target protein CMPK2 was further detected by microscale thermophoresis technology. Third, we used this strategy to identify a naturally sourced small molecule, dracorhodin (DP). Using mass spectrometry‐based quantitative lysine reactivity profiling combined with a series of mutant tests, the results show that K265 acts as a bright hotspot of DP inhibition of CMPK2. Fourth, immune‐histochemical staining, ELISAs, RT‐qPCR, flow cytometry and immunoblotting were used to illustrate the potential function and related mechanism of DP in regulating sepsis injury. Results Our results suggest that DP exerts powerful anti‐inflammatory effects by regulating the NLRP3 inflammasome via the lipopolysaccharide (LPS)‐induced CMPK2 pathway. Strikingly, DP significantly attenuated LPS‐induced sepsis in a mouse model, but its effect was weakened in mice with myeloid‐specific Cmpk2 ablation. Conclusion We provide a new framework that provides more valuable information for new therapeutic approaches to sepsis, including the establishment of screening strategies and the development of target drugs to provide a theoretical basis for ultimately improving clinical outcomes for sepsis patients. Collectively, these findings reveal that DP is a promising CMPK2 inhibitor for the treatment of sepsis.

Molecular properties prediction is an important task in the field of materials, especially in computational drug and materials discovery. Deep learning (DL) is one of the most popular methods for molecular properties prediction due to its ability to establish quantitative relationships between molecular representations and target properties. In order to improve the performance of DL algorithms, it is crucial to select appropriate representation of molecules. Molecular graph has become one of the choices as it can be easily input into graph neural network (GNN)-based DL models for learning. However, model performance is limited if molecular representation is only used because it only contains atomic information, bond information, and adjacency relationships between atoms. Therefore, we use molecular mass spectrum as another representation to provide supplement information which is not contained in the graph data. In this paper, a transformer-based model, named Mass Spectrum Transformer (MST), is proposed to perform quantitative analysis of molecular spectra, then it is combined with the graph neural network to form a multi-modal data fusion model TransG-Net for accurate molecular properties prediction. Several feature fusion methods are adopted and the best method is chosen to further enhance the performance of the model. A multi-modal dataset is collected in this paper which is composed of molecular graph data and spectra. Data augmentation is performed to simulate the experimentally measured molecular spectra for the generalizability of the model. Experimental results show that MST outperforms previous best mass spectrum-based methods for molecular properties prediction. In addition, TransG-Net combining MST and GNN achieves better performance than state-of-the-art well-designed message passing models, which proves the effectiveness of our multi-modal data fusion method. [ABSTRACT FROM AUTHOR]

In this study, ultra-high-performance liquid chromatography high-resolution accurate mass-mass spectrometry (UHPLC-HRAM/MS) was applied to characterize the lipid profiles of five crab species. A total of 203 lipid molecular species in muscle tissue and 176 in edible viscera were quantified. The results indicate that Cancer pagurus contained high levels of lipids with a docosahexaenoic acid (DHA) and eicosapntemacnioc acid (EPA) structure in the muscle tissue and edible viscera. A partial least squares discriminant analysis (PLS-DA) showed that PE 16:0/22:6, PE P-18:0/20:5, PA 16:0/22:6 and PC 16:0/16:1 could be used as potential biomarkers to discriminate the five kinds of crabs. In addition, some lipids, such as PE 18:0/20:5, PC 16:0/16:1, PE P-18:0/22:6 and SM 12:1;2O/20:0, could be used as characteristic molecules to distinguish between Cancer magister and Cancer pagurus, which are similar in appearance. This study provides a new perspective on discriminating crab species from MS-based lipidomics. [ABSTRACT FROM AUTHOR]

We investigate the fragmentation of the CH4 cluster by fast electron impact at stagnation pressures from 0.5 bar to 16 bar. By measuring the time of flight spectrum (TOF), two types of ions, including (CH4)n−1CH5+ and (CH4)n−2(C2Hm)+, are observed. In the 1D TOF spectrum, it is shown that for the stagnation pressure larger than 4 bar, the former ion is predominant for each n, similar to the previous experimental result. However, as the pressure decreases to 0.5 or 2 bar, the contribution of the C2Hm+ ion is dominant over that of the CH4CH5+ ion. In the 2D coincident TOF spectrum, the above two patterns of ions are also distinguished, and the enhancement of C2Hm+ is observed at 4 bar pressure. The phenomena appearing in 2D and 1D TOF spectra imply that the C2Hm+ ion prefers to survive in a smaller cluster, while the stabilization of the protonated ion needs a more massive cluster environment. [ABSTRACT FROM AUTHOR]

5-Phenyl-2-[2-(3-phenylprop-2-en-1-ylidene)hydrazinyl]-1,3-thiazole (2) and 3-[(3-phenylprop-2-en-1-ylidene)amino]-2-sulfanylideneimidazolidin-4-one (4) were synthesized by the reaction of cinnamaldehyde and thiosemicarbazide to give substituted thiosemicarbazone 1, followed by cyclization with phenacyl bromide or ethyl chloroacetate, respectively, in the presence of sodium acetate. Treatment of 2 and 4 with acetic anhydride gave the corresponding N-acetyl derivatives 3 and 5, and the condensation of 4 with 4-florobenzalde-hyde afforded 5-(4-fluorobenzylidene)-3-[(3-phenylprop-2-en-1-ylidene)amino]-2-sulfanylideneimidazolidin-4-one (6) which was acetylated with acetic anhydride to obtain N-acetyl derivative 7. Mass spectral fragmentation patterns of some of the synthesized compounds was studied to elucidate their structure. [ABSTRACT FROM AUTHOR]

In order to solve the problem of insufficient antitumor activity of natural daidzein (DAI),the 4 'and 7 positions of DAI were modified.Firstly,3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one was prepared from resorcinol and p-chlorophenylacetic acid by friedel crafts acylation,carbonization and ring closing reaction.The 3-(4-chlorophenyl)-7-\[2-(piperazin-l-yl)ethoxy\]-4H-chrome-4-one (CPEO-43) was synthesized by substitution reaction of 3-(4-Chlorophenyl)-7-hydroxy-4H-chromen-4-one with dibromoethane and piperazine.Column chromatography was used to separate the target product from impurities.Secondly,FT-IR,1H-NMR,13C-NMR and MS were used to identify the compounds.Thirdly,MTT assay was used to detect the inhibitory effect of compound CPEO-43 on A549 lung cancer cells and HCT116 colon cancer cells.Finally,an ultra high performance liquid chromatography (UPLC) method was established for the analysis of CPEO-43 plasma samples.The results show that the structure of the synthesized compound is consistent with that of the target compound confirmed by FT-IR,MS,1H-NMR and 13C-NMR.The inhibitory rates of DAI (10 μmol/L) on A549 lung cancer and HCT116 colon cancer cells are 4.421% and 5.601%,respectively.The inhibitory rates of the same concentration of CPEO-43 on A549 lung cancer cells and HCT116 colon cancer cells are 58.43% and 72.03%,respectively.The IC50 values of CPEO-43 are 2.51 μmol/L and 0.87 μmol/L,respectively.The established UPLC method has no interference from endogenous substances.The linear relationship is good in the range of 0.5~10 μg/mL.The intra-day precision and inter-day precision are less than 10%.The average recoveries of low,medium and high plasma samples of compound CPEO-43 are in the range of 92.98%~100.1%.The antitumor activity of compound CPEO-43 is significantly higher than that of DAI.The established UPLC assay method can easily and rapidly determine the content of CPEO-43 in plasma,and the results are accurate and reliable,provide a theoretical basis for improving the antitumor activity of DAI,and provide method basis for drug clinical testing.

In order to explore novel high-energy and green oxidants, oxygen-rich clusters O4−/0 and O6−/0 were investigated by laser-vaporization source, mass spectrometry and theoretical calculations. Most of the low-lying isomers of On−/0 clusters are polyline structures consisting of O2 and O3 units. With one exception, O6, which has a chair-form cyclic structure with D3d symmetry, just like cyclohexane. It has the largest HOMO-LUMO energy gap of the On−/0 (n = 4, 6) clusters. The energy performances of O6 cluster were also estimated, which the density is 2.03 g/cm3, the solid enthalpy of formation is 114.75 kcal/mol, and the theoretical specific impulse (Isp) of H2(L)/O6 cluster is calculated to be 507.78 s.

The paper presents the results on work on the development and creation of electrophysical equipment designed for in-depth study of issues related to the qualitative and quantitative composition of the residual gaseous medium in electrovacuum devices, the study of gases during sorption/absorption, and the control of the tightness of the shells of electrovacuum devices shells with various methods. [ABSTRACT FROM AUTHOR]

A relativistic quantum harmonic oscillator in 3+1 dimensions is derived from a quaternionic non-relativistic quantum harmonic oscillator. This quaternionic equation also yields the Klein-Gordon wave equation with a covariant (space-time dependent) mass. This mass is quantized and is given by man = m²w (n²r − 1 − β (n + 1)), where m2 = - - hw/c², β= 2mc²/hw oscillator index, and nr, is the refractive index in which the oscillator travels. The harmonic oscillator in 3+1 dimensions is found to have a total hun, is the energy of E*n= (n + 1) hw, where w is the oscillator frequency. A Lorentz invariant solution for the oscillator is also obtained. The time coordinate is found to contribute a term-1/2ħw to the total energy. The squared interval of a massive oscillator (wave) depends on the medium in which it travels. Massless oscillators have a null light cone. The interval of a quantum oscillator is found to be determined by the equation, c²t² — r² = λ²c(1 — n²), - where λc is the Compton wavelength. The space-time inside a medium appears to be curved for a massive wave (field) propagating in it. The ex- tra 4-dimension for the harmonic oscillator is tantamount to the magnetic field (z-direction) in the Landau model of a charge moving in magnetic field. [ABSTRACT FROM AUTHOR]

BACKGROUND: The research on the specific molecular mechanisms and therapeutic targets of Gushukang on osteoporosis is insufficient, which needs further research and discussion. OBJECTIVE: To analyze and identify the changes of lumbar metabolites in ovariectomized rats, explore the therapeutic effect of Gushukang on osteoporosis in ovariectomized rats and discuss its potential mechanism by using the non-targeted metabonomics of ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass, thereby to further explore the specific mechanisms and targets of Gushukang in the treatment of osteoporosis. METHODS: Female Sprague-Dawley rats, which were ovariectomized to establish osteoporosis model, were divided into model group, Gushukang group, and sham operation group. Osteoporotic models were established using ovariectomy. Four weeks after modeling, rats in the Gushukang group were given Gushukang by gavage; and those in the sham operation and model groups were given the equal volume of normal saline. After 12 weeks of continuous gavage, the lumbar metabolites of rats were analyzed by the ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass technology, and the common differential metabolites were selected for bioinformatics analysis using Kyoto Encyclopedia of Genes and Genomes pathway. RESULTS AND CONCLUSION: A total of 24 common significant differential metabolites were identified in the three groups. Kyoto Encyclopedia of Genes and Genomes enrichment analysis showed that Gushukang could regulate important pathways such as fatty acid metabolism, glycerol phospholipid metabolism and amino acid metabolism, and participate in the protection of bone metabolism in osteoporosis model rats. These findings indicate that Gushukang exerts its anti-osteoporosis effect by interfering with lipid metabolism and amino acid metabolism, so as to achieve the purpose of preventing osteoporosis [ABSTRACT FROM AUTHOR]

A new aroylhydrazone ligand, di-2-pyridyl ketone-4-methoxybenzhydrazone (DKMBH·H2O) and its three complexes with cobalt(II), copper(II) and zinc(II), labelled Co(DKMB)Cl (1), Cu(DKMB)Cl (2), and Zn(DKMB)Cl (3) have been prepared and structurally studied. The spectroscopic techniques like IR, UV-Vis, MS, and ¹H NMR, as well as CHN analysis and thermal analysis, have been used to physico-chemically characterize the synthesized compounds. The IR and ¹H NMR analyses have made clear that the aroylhydrazone remains in the amido form in the solid state. The IR spectral measurements further support the tridentate character of the NNO donor aroylhydrazone. In all complexes, pyridine nitrogen, azomethine nitrogen, and iminolate oxygen of the tridentate aroylhydrazone are involved to coordinate to the metal centre. [ABSTRACT FROM AUTHOR]

There have been substantial theoretical advances in the field of condensed matter physics in recent years. These significant developments have spanned many different principles. For example, accelerated research into understanding how quantum field theory is connected to physics has attracted a lot of attention from other domains. In particular, exciton and magnetoexciton coupled systems are popular due to their compatibility with experimental research. This study investigated and presented a theoretical description of electron-hole–photon interactions and excitonization in a microcavity nano-quantum environment based on QED, QFT, and quanto-relativistic behavior of the electron-hole coupled system. This work represents conversion, a main theoretical and applied physics subject, including electronic technologies, electro-photo catalysts, super batteries capacitors, qubits, quantum computation, and magneto-excitonic solar cells. The quanto-relativistic mass and the coupled electron-hole systems were investigated using the Rytova-Keldysh and Coulomb potential in a free exciton system. The ground and excited coupled state energy and mass of free exciton as an atomic system in the oscillator explanation of a symplectic group were determined. This projective method is in line with other theoretical methods and could be useful to study and predicate several different multi-excitons exotic systems and determine the angular velocity of exotic coupled states and relativistic mass of particles, which is important in mono elemental or non-mono elemental nanolayers materials.

Uric acid, which causes gout, is the end product of purine catabolism, synthesized by xanthine oxidase, guanine deaminase, adenine deaminase, purine nucleoside phosphorylase, and 5-nucleotidase II. Garlic contains bioactive compounds that have potential as antigout agents. Garlic fermentation to black garlic changes its components, which may affect its beneficial potential. This study aimed to select types of garlic (Indonesian garlic) and imported garlic, and to predict the interaction between their compounds and five target proteins through an in silico approach and a multivariate analysis, namely partial least squares-discriminant analysis (PLS-DA), to determine their different constituents. The target proteins were collected from open-access databases, and the compounds were identified using mass spectrometry data. The PLS-DA score plot succeeded in classifying the samples into three classes, with each class having a discriminatory compound. Based on the in silico studies, we predicted the best binding score of the five target proteins with seven important compounds: alliin, N-acetyl-S-allyl-L-cysteine, ajoene, pyridoxal, pyridoxamine, 4-guanidinobutyric acid, and D-glucosamine. These were mostly found in black garlic, with no different concentrations in the local and imported samples. Through this approach, we concluded that black garlic is a better candidate for antigout treatments, as several compounds were found to have good binding to the target proteins. [ABSTRACT FROM AUTHOR]

In this study, ultra-high-performance liquid chromatography high-resolution accurate mass-mass spectrometry (UHPLC-HRAM/MS) was applied to characterize the lipid profiles of five crab species. A total of 203 lipid molecular species in muscle tissue and 176 in edible viscera were quantified. The results indicate that Cancer pagurus contained high levels of lipids with a docosahexaenoic acid (DHA) and eicosapntemacnioc acid (EPA) structure in the muscle tissue and edible viscera. A partial least squares discriminant analysis (PLS-DA) showed that PE 16:0/22:6, PE P-18:0/20:5, PA 16:0/22:6 and PC 16:0/16:1 could be used as potential biomarkers to discriminate the five kinds of crabs. In addition, some lipids, such as PE 18:0/20:5, PC 16:0/16:1, PE P-18:0/22:6 and SM 12:1;2O/20:0, could be used as characteristic molecules to distinguish between Cancer magister and Cancer pagurus, which are similar in appearance. This study provides a new perspective on discriminating crab species from MS-based lipidomics.

Copyright of Journal of Hebei University of Science & Technology is the property of Hebei University of Science & Technology, Journal of Hebei University of Science & Technology and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Ubiquitination is reported to be a critical biological event on ACTH secretion in corticotroph adenomas. However, the effect of ubiquitylation on ACTH secretion in silent corticotroph adenomas (SCAs) remains unclear. The aim of our study was to explore the mechanism of decreased secretion of ACTH in SCAs with ubiquitinomics. The differently expressed ubiquitinated proteins between SCAs and functioning corticotroph adenomas (FCAs) were identified by 4D label-free mass spectrometer, followed by bioinformatics analysis. The function of the candidate ubiquitinated protein ATP7A (K333) was validated in AtT20 cells. A total of 111 ubiquitinated sites corresponding to 94 ubiquitinated proteins were typically different between SCAs and FCAs. Among all the ubiquitinated sites, 102 showed decreased ubiquitination in SCAs, which mapped to 85 ubiquitinated proteins. Pathway enrichment analysis revealed that ubiquitinated proteins were mainly enriched in vesicle pathway and protein secretion pathway. ATP7A (K333) was one of the proteins enriched in vesicle pathway and protein secretion pathway with decreased ubiquitination level in SCAs. In vitro assay indicated that both ATP7A siRNA and omeprazole (ATP7A protein inhibitor) increased the secretion of ACTH in AtT20 cell supernatant compared to control groups (p<0.05). These results indicated that ATP7A might be related to the abnormal expression of ACTH in SCAs and potential for the treatment of SCAs. [ABSTRACT FROM AUTHOR]

Creation and annihilation operator’s method that is associated with the system was proposed to determine the oscillator frequency of the bound system which consists of two or more particles, as a function of the orbital quantum number, which is the main parameter to describe the interaction between particles that create new bounding systems like charmonium, hyperatoms, pentaquark, etc. Using quantum field theory and quantum electrodynamics methods, we are found that the creation of a bound state occurs if the coupling constant be small, and masses of gauge bosons also be very small in comparison with masses of constituent particles. The modified Hamiltonian (Schrödinger equation) based on the oscillator frequency parameter describes the bound state characteristic such as the mass spectrum, the constituent mass of particles, and binding energy. The method is typically used to solve the relativistic or nonrelativistic Schrödinger equation and to calculate the binding energy or energy eigenvalue of the system for a wide class of potentials allowing the existence of a bound state. The main purpose of this study is to investigate the relationship of the particle binding energy with the oscillator frequency of the Coulomb type potential (or other potentials) bound systems with the nonrelativistic Schrödinger equation.

Ubiquitination is reported to be a critical biological event on ACTH secretion in corticotroph adenomas. However, the effect of ubiquitylation on ACTH secretion in silent corticotroph adenomas (SCAs) remains unclear. The aim of our study was to explore the mechanism of decreased secretion of ACTH in SCAs with ubiquitinomics. The differently expressed ubiquitinated proteins between SCAs and functioning corticotroph adenomas (FCAs) were identified by 4D label-free mass spectrometer, followed by bioinformatics analysis. The function of the candidate ubiquitinated protein ATP7A (K333) was validated in AtT20 cells. A total of 111 ubiquitinated sites corresponding to 94 ubiquitinated proteins were typically different between SCAs and FCAs. Among all the ubiquitinated sites, 102 showed decreased ubiquitination in SCAs, which mapped to 85 ubiquitinated proteins. Pathway enrichment analysis revealed that ubiquitinated proteins were mainly enriched in vesicle pathway and protein secretion pathway. ATP7A (K333) was one of the proteins enriched in vesicle pathway and protein secretion pathway with decreased ubiquitination level in SCAs. In vitro assay indicated that both ATP7A siRNA and omeprazole (ATP7A protein inhibitor) increased the secretion of ACTH in AtT20 cell supernatant compared to control groups (p

Abstract Background Patients with type 2 diabetes mellitus (T2DM) have an increased risk of suffering from various malignancies. This study aimed to identify specific biomarkers that can detect lung adenocarcinoma (LAC) in T2DM patients for the early diagnosis of LAC. Methods The clinical information of hospitalized T2DM patients diagnosed with various cancers was collected by reviewing medical records in Wuxi People’s Hospital Affiliated to Nanjing Medical University from January 1, 2015, to June 30, 2020. To discover diagnostic biomarkers for early-stage LAC in the T2DM population, 20 samples obtained from 5 healthy controls, 5 T2DM patients, 5 LAC patients and 5 T2DM patients with LAC (T2DM + LAC) were subjected to sequential windowed acquisition of all theoretical fragment ion mass spectrum (SWATH-MS) analysis to identify specific differentially-expressed proteins (DEPs) for LAC in patients with T2DM. Then, these results were validated by parallel reaction monitoring MS (PRM-MS) and ELISA analyses. Results Lung cancer was the most common malignant tumor in patients with T2DM, and LAC accounted for the majority of cases. Using SWATH-MS analysis, we found 13 proteins to be unique in T2DM patients with early LAC. Two serum proteins were further validated by PRM-MS analysis, namely, pregnancy-zone protein (PZP) and insulin-like growth factor binding protein 3 (IGFBP3). Furthermore, the diagnostic values of these proteins were validated by ELISA, and PZP was validated as a novel serum biomarker for screening LAC in T2DM patients. Conclusions Our findings indicated that PZP could be used as a novel serum biomarker for the identification of LAC in T2DM patients, which will enhance auxiliary diagnosis and assist in the selection of surgical treatment at an early stage.

We investigate the fragmentation of the CH4 cluster by fast electron impact at stagnation pressures from 0.5 bar to 16 bar. By measuring the time of flight spectrum (TOF), two types of ions, including (CH4)n−1CH5+ and (CH4)n−2(C2Hm)+, are observed. In the 1D TOF spectrum, it is shown that for the stagnation pressure larger than 4 bar, the former ion is predominant for each n, similar to the previous experimental result. However, as the pressure decreases to 0.5 or 2 bar, the contribution of the C2Hm+ ion is dominant over that of the CH4CH5+ ion. In the 2D coincident TOF spectrum, the above two patterns of ions are also distinguished, and the enhancement of C2Hm+ is observed at 4 bar pressure. The phenomena appearing in 2D and 1D TOF spectra imply that the C2Hm+ ion prefers to survive in a smaller cluster, while the stabilization of the protonated ion needs a more massive cluster environment.

Marvin Sketch is the fast and accurate software used for drawing of chemical compounds and reactions. This software also provide guidance and is integrated with calculators for obtaining the suitable results of properties. Marvin sketch 20.8 software is well equipped with advanced chemical viewer for studying the chemical structures both single and multiple 2D/3D, as well as chemical reactions and its related data. It can display all the details, like molecule name, generated IUPAC name and SMILES strings of molecules. With the help of Marvin Sketch 20.8 software the compound N'-[(1E)-1-phenylethylidene]-1,3-benzothiazole-2-carbohydrazide(PEBTH) is characterized and all its properties were determined. [ABSTRACT FROM AUTHOR]

• Critical biomarkers for early gastric cancer diagnosis were investigated. • Patients with advanced gastric cancer and controls showed very lowITIH4 expression. • Serum ITIH4 expression was significantly higher in patients with early gastric cancer. • ITIH4 has potential as a key biomarker for the early detection of gastric cancer. Gastric cancer (GC) is one of the most lethal forms of cancer due to the absence of tools for its early detection. Here, we explored critical biomarkers for early diagnosis. Key biomarkers in serum from patients with early gastric cancer (EGC) and healthy controls (HCs) were identified via mass spectrometry and the expression of inter-alpha-trypsin inhibitor heavy chain 4 (ITIH4) was evaluated using several methods. Furthermore, ITIH4 expression in sera and exosomes from patients with EGC, advanced GC (AGC), low grade intraepithelial neoplasia (LGN), chronic superficial gastritis with Helicobacter pylori infection (Hpi), other systemic malignant tumors (OSTs), and healthy controls was also evaluated. ITIH4 was identified as a key biomarker in patients with EGC. Its expression level in serum from the EGC group, which showed the highest specificity (94.44%), was significantly higher than those in sera from other GC groups as well as the control. Western blot analysis, immunohistochemical staining, and exosome analysis also confirmed ITIH4 expression in sera from patients with GC, but not in those from healthy individual. ITIH4 is a key biomarker in serum from patients with EGC and has potential as a high value diagnostic marker for EGC. [ABSTRACT FROM AUTHOR]

n the paper, a possibility of multiply charged 56Fe ions beams formation for imitation irradiation of reactor materials with using the IAP NASU accelerator mass spectrometer is considered. There are iron ions of various charge states (up to 56Fe8+) in obtained mass spectra. Despite of the ion current decreases with increasing charge state, multicharged ions can be used to irradiate specimens when larger ion energy is required. It is shown defect formation rate for 56Fe sample irradiated by 56Fe2+ ions with energy 2.52 MeV is 2.7⋅10-3 dpa/s.

Abstract Backgroud Pancreatic cancer is a highly malignant tumor of the digestive system. This secretome of pancreatic cancer is key to its progression and metastasis. But different methods of protein extraction affect the final results. In other words, the real secretion of proteins in cancer cells has been changed. Based on mass spectrometry, we analyze the secretome from the serum-containing and serum-free medium, using different protein pretreatment methods. This study aims to identify dissociation factors in pancreatic cancer. Methods In this study, pancreatic cancer cells were cultured in serum-containing or serum-free medium, and the corresponding supernatants were extracted as samples. Subsequently, the above samples were separated by size exclusion chromatography (SEC), and peptide segments were identified by LC-MS/MS. The final results were identified via the hamster secreted protein database and a public database. Results Although the number of identified proteins in the serum-free medium group was high, the real secretion of proteins in pancreatic cancer cells was changed. There were six significant secreted proteins in the serum-containing medium group. Survival analysis via the TCGA database suggested that patients with higher expression levels of YWHAG showed a worse overall survival rate than those with lower YWHAG expression. Conclusions Our study demonstrated the results in the serum-containing medium group were more similar to the real secretome of pancreatic cancer cells. YWHAG could be used as a prognostic indicator for pancreatic cancer.

Abstract Background Tandem mass spectrometry allows biologists to identify and quantify protein samples in the form of digested peptide sequences. When performing peptide identification, spectral library search is more sensitive than traditional database search but is limited to peptides that have been previously identified. An accurate tandem mass spectrum prediction tool is thus crucial in expanding the peptide space and increasing the coverage of spectral library search. Results We propose MS2CNN, a non-linear regression model based on deep convolutional neural networks, a deep learning algorithm. The features for our model are amino acid composition, predicted secondary structure, and physical-chemical features such as isoelectric point, aromaticity, helicity, hydrophobicity, and basicity. MS2CNN was trained with five-fold cross validation on a three-way data split on the large-scale human HCD MS2 dataset of Orbitrap LC-MS/MS downloaded from the National Institute of Standards and Technology. It was then evaluated on a publicly available independent test dataset of human HeLa cell lysate from LC-MS experiments. On average, our model shows better cosine similarity and Pearson correlation coefficient (0.690 and 0.632) than MS2PIP (0.647 and 0.601) and is comparable with pDeep (0.692 and 0.642). Notably, for the more complex MS2 spectra of 3+ peptides, MS2PIP is significantly better than both MS2PIP and pDeep. Conclusions We showed that MS2CNN outperforms MS2PIP for 2+ and 3+ peptides and pDeep for 3+ peptides. This implies that MS2CNN, the proposed convolutional neural network model, generates highly accurate MS2 spectra for LC-MS/MS experiments using Orbitrap machines, which can be of great help in protein and peptide identifications. The results suggest that incorporating more data for deep learning model may improve performance.

Background: Growing evidence has confirmed that populations with type 2 diabetes mellitus (T2DM) have an increasing risk of developing colorectal cancer (CRC). Thus, convenient and effective screening strategies for CRC should be developed for the T2DM population to increase the detection rate of CRC.Methods: Twenty serum samples extracted from five healthy participants, five T2DM patients, five CRC patients and five T2DM patients with CRC (T2DM + CRC) were submitted to data-independent acquisition mass spectrometry (DIA-MS) analysis to discover unique differentially altered proteins (DAPs) for CRC in patients with T2DM. Then, the diagnostic value of pregnancy zone protein (PZP) was validated by ELISA analysis in the validated cohort.Results: Based on DIA-MS analysis, we found eight unique proteins specific to T2DM patients with CRC. Among these proteins, four proteins showed different expression between the T2DM + CRC and T2DM groups, and PZP exhibited the largest difference. Next, the diagnostic value of serum PZP was validated by ELISA analysis with an AUC of 0.713. Moreover, the combination of PZP, CA199 and CEA exhibited encouraging diagnostic value, and the AUC reached 0.916.Conclusion: Overall, our current research implied that PZP could be regarded as a newfound serum biomarker for CRC medical diagnosis in T2DM patients.

Background: Malancao (MLC) is a traditional Chinese medicine with a long history of utilization in treating ulcerative colitis (UC). Nevertheless, the precise molecular mechanisms underlying its efficacy remain elusive. This study leveraged ultra-high-performance liquid chromatography coupled with exactive mass spectrometry (UHPLC-QE-MS), network pharmacology, molecular docking (MD), and gene microarray analysis to discern the bioactive constituents and the potential mechanism of action of MLC in UC management., Aim: To determine the ingredients related to MLC for treatment of UC using multiple databases to obtain potential targets for fishing., Methods: This research employs UHPLC-QE-MS for the identification of bioactive compounds present in MLC plant samples. Furthermore, the study integrates the identified MLC compound-related targets with publicly available databases to elucidate common drug disease targets. Additionally, the R programming language is utilized to predict the central targets and molecular pathways that MLC may impact in the treatment of UC. Finally, MD are conducted using AutoDock Vina software to assess the affinity of bioactive components to the main targets and confirm their therapeutic potential., Results: Firstly, through a comprehensive analysis of UHPLC-QE-MS data and public database resources, we identified 146 drug-disease cross targets related to 11 bioactive components. The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes analysis highlighted that common disease drug targets are primarily involved in oxidative stress management, lipid metabolism, atherosclerosis, and other processes. They also affect AGE-RAGE and apoptosis signaling pathways. Secondly, by analyzing the differences in diseases, we identified key research targets. These core targets are related to 11 active substances, including active ingredients such as quercetin and luteolin. Finally, MD analysis revealed the stability of compound-protein binding, particularly between JUN-Luteolin, JUN-Quercetin, HSP90AA1-Wogonin, and HSP90AA1-Rhein. Therefore, this suggests that MLC may help alleviate intestinal inflammation in UC, restore abnormal lipid accumulation, and regulate the expression levels of core proteins in the intestine., Conclusion: The utilization of MLC has demonstrated notable therapeutic efficacy in the management of UC by means of the compound target interaction pathway. The amalgamation of botanical resources, metabolomics, natural products, MD, and gene chip technology presents a propitious methodology for investigating therapeutic targets of herbal medicines and discerning novel bioactive constituents., Competing Interests: Conflict-of-interest statement: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (©The Author(s) 2024. Published by Baishideng Publishing Group Inc. All rights reserved.)

[Display omitted] • A novel and high-pure RuC dye was synthesized with the yield percentage of 45%. • The RuC dye has high Molar Extinction Coefficient of 14,746 M−1cm−1. • The EQE plateau of over 80% reveals the influence of RuC in carrier generation. • J SC of RuC sensitized DSSCs were found to be 3.04 (solid) and 5.82 (liquid) mA cm−2. This work reports the synthesis of ruthenium based Ru(bpy) 2 (dcbpy)(ClO 4) 2 [(bpy)2,2′-bipyridine;dcbpy = 4,4′-dicarboxy-2,2′-bipyridine] (RuC) dye and its application in solid and liquid state Dye-Sensitized Solar Cells (DSSCs). Synthesis resulted with high-pure orange coloured dye with a high yield percentage of 45%. The dye was characterized via Nuclear Magnetic Resonance (NMR) spectroscopy, Mass spectroscopy, Cyclic Voltammetry (CV) and UV–vis spectroscopy. The calculated bandgap (E g) of 2.38 eV from absorbance spectra of pure RuC in ethanol solution showed best proximity with the data obtained from CV measurements. The RuC showed strong absorption in near UV region with the highest molar extinction coefficient (MEC) of 14,746 M−1cm−1 at 463 nm. Plateau of over 80% of External Quantum Efficiency (EQE) spectra reveals the efficient carrier generation of RuC in near UV region. Carboxylic acid groups of RuC provide the potential for enhanced electron transfer from TiO 2 surface, and an increased electron density at the interface leads to higher current density. The RuC sensitized solid and liquid state DSSCs exhibited a short circuit current density (J SC) over 3.04 mA/cm2 and 5.82 mA/cm2, and power conversion efficiency (PCE) of 1.2% and 1.8% respectively under simulated Air Mass 1.5 irradiation (100 mWcm−2). [ABSTRACT FROM AUTHOR]

Introduction: Maternal metabolism undergoes dynamic changes during pregnancy. A deviation from this physiological metabolic status might be involved in the pathogenesis of pregnancy complications, such as recurrent pregnancy loss (RPL). Decidua is an important uterine tissue, which provides immunological protection as well as nutritional support to the developing embryo during early pregnancy. Previous studies have shown that aberrant metabolism of the decidua is related to the etiology of RPL. However, the metabolic profile of the decidua in RPL has not yet been fully elucidated.Methods: In the current study, decidual samples from RPL patients (n = 23) and normal pregnancy (NP) women (n = 30) were collected, and hydrophilic and hydrophobic metabolites were extracted and measured using a liquid chromatography electrospray ionization tandem mass spectrometry system. Besides, the mRNA expression of several critical enzymes involved in sphingolipid metabolism and glycerophospholipid metabolism was detected.Results: The OSC-PLS-DA scores plot illustrates that metabolic differences are present in the decidual tissue of RPL patients compared with that of NP women. Combining multivariate analysis with univariate statistical analysis, a total of 62 metabolites related to RPL were selected, including carnitine, glycerophospholipids, sphingomyelin (SM), ceramide, organic acids and their derivatives, and amino acid metabolomics. KEGG analysis showed that abnormalities in multiple metabolic pathways occurred in RPL decidua, including vitamin digestion and absorption, tryptophan metabolism, citrate cycle, arginine biosynthesis, glycerophospholipid metabolism, sphingolipid metabolism, and sphingolipid signaling pathway. Increased SM synthase and decreased Phospholipase A2 Group IIE mRNA levels were detected in RPL compared with NP group.Discussion: Disruption of decidual metabolism, especially glycerophospholipid metabolism and sphingolipid metabolism, might be involved in the occurrence of RPL. [ABSTRACT FROM AUTHOR]

Uric acid, which causes gout, is the end product of purine catabolism, synthesized by xanthine oxidase, guanine deaminase, adenine deaminase, purine nucleoside phosphorylase, and 5-nucleotidase II. Garlic contains bioactive compounds that have potential as antigout agents. Garlic fermentation to black garlic changes its components, which may affect its beneficial potential. This study aimed to select types of garlic (Indonesian garlic) and imported garlic, and to predict the interaction between their compounds and five target proteins through an in silico approach and a multivariate analysis, namely partial least squares-discriminant analysis (PLS-DA), to determine their different constituents. The target proteins were collected from open-access databases, and the compounds were identified using mass spectrometry data. The PLS-DA score plot succeeded in classifying the samples into three classes, with each class having a discriminatory compound. Based on the in silico studies, we predicted the best binding score of the five target proteins with seven important compounds: alliin, N-acetyl-S-allyl-L-cysteine, ajoene, pyridoxal, pyridoxamine, 4-guanidinobutyric acid, and D-glucosamine. These were mostly found in black garlic, with no different concentrations in the local and imported samples. Through this approach, we concluded that black garlic is a better candidate for antigout treatments, as several compounds were found to have good binding to the target proteins.

BACKGROUND: Overexpression of LncRNA TUG1 promotes osteoclast proliferation and inhibits apoptosis. Knockdown with siRNA has achieved the opposite result, indicating that knockdown of LncRNA TUG1 may become a potential target for osteoporosis treatment. OBJECTIVE: To study the proteins interacting with the non-coding RNA uc431+ associated with postmenopausal osteoporosis and carry out bioinformatics analysis. METHODS: Human monocytic leukemia cell line (THP-1) cells crosslinked with formaldehyde were broken by ultrasound. The experimental group was hybridized with magnetic beads combined with biotin labeled specific probes. The control group was hybridized with the magnetic beads of non-specific probes. The obtained peptides were identified using mass spectrometry. The data were searched and quantified by MaxQuant. The quantitative results of the two sets of samples were statistically analyzed, and the corresponding enrichment proteins were obtained. Gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway, protein-protein interaction analysis and display were performed, and the protein-protein interaction network was constructed. RESULTS AND CONCLUSION: The total number of peptides obtained was 918, with 271 proteins in total, and the total number of proteins after filtration was 241. Compared with the control group, there were 10 differential proteins in the experimental group, including DDOST, DMBT1, HPD, IGLL5, IGK, LTF, LYZ, MUC5AC, PIGR, and RPL23. GO enrichment analysis showed that they were involved in biological processes such as defense reaction, leukocyte activation, ribosomal rRNA binding, lysozyme activity and other molecular functions. KEGG pathway analysis predicted that they were involved in ubiquinone and other terpenoid-quinone biosynthesis, phenylalanine metabolism, ribosome and salivary secretion. Combined with the analysis of proteomics and bioinformatics, it is predicted that uc431+, a gene related to postmenopausal osteoporosis, may be involved in immune regulation and bone metabolism by interacting proteins. [ABSTRACT FROM AUTHOR]

Background: Patients with type 2 diabetes mellitus (T2DM) have an increased risk of suffering from various malignancies. This study aimed to identify specific biomarkers that can detect lung adenocarcinoma (LAC) in T2DM patients for the early diagnosis of LAC. Methods: The clinical information of hospitalized T2DM patients diagnosed with various cancers was collected by reviewing medical records in Wuxi People's Hospital Affiliated to Nanjing Medical University from January 1, 2015, to June 30, 2020. To discover diagnostic biomarkers for early-stage LAC in the T2DM population, 20 samples obtained from 5 healthy controls, 5 T2DM patients, 5 LAC patients and 5 T2DM patients with LAC (T2DM + LAC) were subjected to sequential windowed acquisition of all theoretical fragment ion mass spectrum (SWATH-MS) analysis to identify specific differentially-expressed proteins (DEPs) for LAC in patients with T2DM. Then, these results were validated by parallel reaction monitoring MS (PRM-MS) and ELISA analyses. Results: Lung cancer was the most common malignant tumor in patients with T2DM, and LAC accounted for the majority of cases. Using SWATH-MS analysis, we found 13 proteins to be unique in T2DM patients with early LAC. Two serum proteins were further validated by PRM-MS analysis, namely, pregnancy-zone protein (PZP) and insulin-like growth factor binding protein 3 (IGFBP3). Furthermore, the diagnostic values of these proteins were validated by ELISA, and PZP was validated as a novel serum biomarker for screening LAC in T2DM patients. Conclusions: Our findings indicated that PZP could be used as a novel serum biomarker for the identification of LAC in T2DM patients, which will enhance auxiliary diagnosis and assist in the selection of surgical treatment at an early stage. [ABSTRACT FROM AUTHOR]

The mass spectra of negative ions of aqueous solutions of completely neutralized monochloroacetic acid (MCA), dichloroacetic acid (DCA), and trichloroacetic acid (TCA) with a concentration of 0.01 mol/L at 20°C are obtained by the mass spectrographic method of electrospraying electrolyte solutions in vacuum. In all the distributions according to the degree of hydration of the acid residue, the dependence of the ion current intensity on the number of water molecules in the ion current is found. At an acid concentration of 0.01 mol/L, the number of hydrated monochloroacetic and dichloroacetic ions decreases monotonically with the increasing degree of hydration. For a TCA solution, the ion current intensity reaches the maximum of the distribution for two water molecules in the ion. [ABSTRACT FROM AUTHOR]

A single-molecule detection method was developed for nucleic acids based on mass spectrometry counting single liposome particles. Before the appearance of symptoms, a negligible amount of nucleic acids and biomarkers for the clinical diagnosis of the disease were already present. However, it is difficult to detect extremely low concentrations of nucleic acids using the current methods. Hence, the establishment of an ultra-sensitive nucleic acid detection technique is urgently needed. Herein, magnetic beads were used to capture target nucleic acids, and liposome particles were employed as mass tags for single-particle measurements. Liposomes were released from magnetic beads via photocatalytic cleavage. Hence, one DNA molecule corresponded to one liposome particle, which could be counted using mass spectrometric measurement. The ultrasensitive detection of DNA (10–18 M) was achieved using this method.