Analysis Of Mass Spectra Research Articles

Unexpected Artifact Formation in Mass Spectrometric Analysis of Aniline under Atmospheric-Pressure Chemical Ionization.

Atmospheric-pressure chemical ionization mass spectrometry (APCI-MS) is a widely used technique for the analysis of a diverse range of analytes. Under APCI conditions, a nonthermal plasma, rich in highly oxidative species such as H2O2, O3, atomic O, and radicals such as HO•, is created. These oxidants trigger unanticipated and often undesirable chemical reactions within the ion source. For example, when aniline was introduced into this environment, it initially underwent oxidative dimerization forming hydrazobenzene (m/z 185). However, with prolonged exposure, there was a marked increase in total ion abundance and the generation of additional artifact ions such as protonated azobenzene (m/z 183) and protonated azoxybenzene (m/z 199). The emergence of these artifacts was found to be highly dependent on the corona-current magnitude. Moreover, the desorption-gas temperature significantly influenced the rate of artifact generation. Recognizing and acknowledging the formation and presence of such artifacts in an ion source is paramount in conducting validated chemical analysis. The existence of artifacts can complicate mass spectral interpretation, potentially leading to erroneous conclusions and misinterpretations of both qualitative and quantitative data. Thus, understanding the intricacies of nonthermal plasma-driven artifact formation is critical for accurate analytical outcomes.

Chemical Profiling, Insecticidal and Enzyme Inhibition Activities of Rosmarinus officinalis and Ocimum sanctum Against Aphid, Mealy Bug and Diamondback Moth

ABSTRACTAphis craccivora Koch (Hemiptera: Aphididae), Planococcus lilacinus Cockrell (Hemiptera: Pseudococcidae) and Plutella xylostella L. (Lepidoptera: Plutellidae) are key pests of agricultural and horticultural crops. Indiscriminate use of insecticides led to resistance, harmful to beneficial insects and environment. Essential oils (EOs) are plant‐derived secondary metabolites that can be used to combat insect pests. In this work, chemical composition and insecticidal activities of EOs were screened against target pests for identification of lead(s). GC and GC–mass spectra (MS) analysis of EOs revealed that ocimene (36.4%) in Rosmarinus officinalis L. (Lamiaceae) and β‐caryophyllene (58.77%) in Ocimum sanctum L. (Lamiaceae) were major constituents. Combination of R. officinalis + O. sanctum (RO + OS) at 1:1, 3:1 and 1:3 ratios comprised eugenol (36.95%, 42.02% and 19.01%, respectively) as the main constituent. R. officinalis is most effective against A. craccivora and P. lilacinus (LD50 = 0.97 and 2.02 µL/insect, respectively) after 96 h. O. sanctum was more effective against P. xylostella (LD50 = 3.92 µL/insect). All the combinations of EOs displayed toxicity (LD50 = 0.11–0.14 µL/insect), synergistic activity for A. craccivora and P. lilacinus, whereas P. xylostella showed antagonistic activity. Further RO + OS at 1:3 and 3:1 ratios also displayed high toxicity to P. lilacinus (LD50 = 0.36–0.40 µL/insect) and P. xylostella (LD50 = 1.36–1.49 µL/insect). EO of R. officinalis showed repellent (RC50 = 2366.62 µL/L) against P. xylostella, deterrent activity of O. sanctum against A. craccivora (88%) and synergistic action against A. craccivora (Cotoxicity coefficient (CTC) = 640.67–1366.67) and P. lilacinus (CTC = 404–561.11). Both EOs showed inhibition of acetylcholinesterase (AChE), glutathione‐S‐transferase (GST), CES1 and mixed‐function oxidase (MFO) in test insects. The EO of RO and OS alone or in combination may be recommended for the control of target pests based on field bio‐efficacy studies.

Fluorometric Turn Off Detection of Cu2+ and Pd2+ Ions Using 1-(Imidazo[5,1-a]isoquinolin-3-yl)naphthalen-2-ol.

The fused heterocycle 1-(imidazo[5,1-a]isoquinolin-3-yl)naphthalen-2-ol (LH) has been synthesized and characterized by spectroscopic methods. Probe LH upon irradiation with λex = 336 nm exhibited strong fluorescence with λem = 437 nm in MeOH/HEPES buffer (5 mM, pH = 7.4, 2:8, v/v). Upon adding several metal ions, the fluorescence intensity was quenched only by Cu2+ and Pd2+ ions. This fluorescence turn-off response by Cu2+ and Pd2+ ions was observed even in the coexistence of other metal ions and anions. From the Job's plot and mass spectra analysis, a 2:1 ratio of LH:M2+ was obtained, and the composition [Cu(L)2H2O] and [Pd(L)2] has been assigned. The detection limit for Cu2+ and Pd2+ ions was determined to be 0.24 and 0.35 μM, respectively, and workable pH window to be 4-10. The binding of LH to Cu2+ and Pd2+ resulted in red-shift in the UV-visible spectrum, which was supported by DFT/TDDFT calculations.

Cu(II)-Catalyzed Synthesis of Pyrazolo[3,4-b]pyridine Derivatives and Their Potential Antibacterial and Cytotoxic Activities with Molecular Docking, DFT Calculation, and SwissADME Analysis.

The present work focuses on a newly synthesized pyrazolo[3,4-b]pyridine prepared by formal [3 + 3] cycloaddition using copper(II) acetylacetonate as the catalyst; efficient and effective mild reactions with high yields were obtained using this method. The synthesized compounds were identified by FT-IR, 1H and 13C NMR, and mass spectra (m/z) analyses. The compounds (2a-l) were screened for several in vitro and in silico activities. Compound 2g showed impressive inhibitory activities against methicillin-resistant Staphylococcus aureus (MIC: 2 μg/mL), vancomycin-resistant Enterococci (MIC: 8 μg/mL), piperacillin-resistant Pseudomonas aeruginosa, and extended-spectrum beta-lactamase-producing Escherichia coli (MIC: 4 μg/mL) compared to the positive control, ciprofloxacin. Compared to standard doxorubicin, compound 2g had a higher efficacy against the HepG2 cancer cell line, with a GI50 value of 0.01 μM. The highly active compound 2g was investigated for in silico molecular docking, density functional theory calculations (DFT), and SwissADME physicochemical properties. Compound 2g had a higher docking score compared with standard (-8.5 vs -7.3 and -10.0 vs -8.4 kcal/mol). In compound 2g, the energy gap was 0.17 eV, as determined by using DFT calculations. The physicochemical properties of all compounds were investigated by using SwissADME. Overall, compound 2g exhibited promising antibacterial and cytotoxic activities.

Atmospheric Pressure Chemical Ionization Q-Orbitrap Mass Spectrometry Analysis of Gas-Phase High-Energy Dissociation Routes of Triarylamine Derivatives.

Triarylamine groups have been widely utilized in the development of high-performance charge-transporting or luminescent materials for fabricating organic light-emitting diodes (OLEDs). In this study, atmospheric pressure chemical ionization (APCI) Q-Orbitrap mass spectrometry was adopted to investigate the dissociation behaviors of these triarylamine derivatives. Specifically, taking [M+H]+ as the precursor ion, high-energy collision dissociation (HCD) experiments within the energy range from 0 to 80 eV were carried out. The results showed that triarylamine derivatives with specific structures exhibited distinct fragmentation patterns. For diarylamine, the formation of odd-electron ions was ascribed to the single-electron transfer (SET) reaction mediated by ion-neutral complexes (INCs). In the low-energy range (below 40 eV), proton transfer served as the predominant mechanism for generating even-electron ions. Conversely, in the high-energy range (60 eV and above), the INC-SET reaction dominated. The precursor ion's structure affects compliance with the "even-electron rule", which has exceptions. Here, even-electron ion fragmentation was energy-dependent and could deviate from the rule, yet did not conflict with its concept, reflecting dissociation complexity. This research provides insights for triarylamine-based OLED materials, facilitating analysis and identification, and is expected to aid OLED material development.

An Eco-Friendly and Sensitive Microwave-Aided Spectrofluorophotometric Characterization of Mirabegron-Loaded Nanocarriers by Amalgamation of Design of Experiments and White Analytical Chemistry.

Mirabegron, a drug for treatment of overactive bladder, has low water solubility and bioavailability. Researchers used quality by design to develop and characterize second-generation lipid nanocarriers for mirabegron, aiming to provide spatially and temporally sustained drug release. Numerous analytical methodologies for assessing mirabegron in pharmaceutical and biological fluids use chemical solvents in the mobile phase, potentially impacting aquatic ecosystems and the environment. The issue was addressed with a microwave-assisted spectrofluorimetric technique, environmentally benign solvents, and a fluorescent probe known as 4-chloro-7-nitrobenzofuran. Researchers used screening design and response-surface methodology to minimize organic waste. The suggested technique satisfied ICH Q2 (R2) and M10 validation standards. This approach described the invivo pharmacokinetics and invitro drug release of mirabegron-loaded lipid nano-carriers. We anticipated the chemical reaction pathways that derivatized mirabegron with 4-chloro-7-nitrobenzofuran by the analysis of mass spectra. We assessed the proposed method's environmental effect and sustainability compared to current methods using the RGB model, an analytical greenness calculator, and green analytical process index software. The proposed mirabegron estimate method was user-friendly for analysts, cost-effective, sensitive, robust, and environmentally sustainable, adhering to sustainable analytical practices and reducing ecological consequences.

The ultrastructural and proteomic analysis of mitochondria-associated endoplasmic reticulum membrane in the midbrain of a Parkinson's disease mouse model.

Recent studies indicated that the dysregulation of mitochondria-associated endoplasmic reticulum membrane (MAM) could be a significant hub in the pathogenesis of Parkinson's disease (PD). However, little has been known about how MAM altered in PD. This study was aimed to observe morphological changes and analyze proteomic profiles of MAM in 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP)-induced PD mouse models. In MPTP-treated mice, transmission electron microscopy was applied for MAM ultrastructural visualization. Nano ultra-high performance liquid chromatography-tandem mass spectrum and bioinformatic analysis were adopted to obtain underlying molecular data of MAM fractions. The loosened, shortened and reduced MAM tethering was found in substantia nigral neurons from MPTP-treated mice. In midbrain MAM proteomics, 158 differentially expressed proteins (DEPs) were identified between two groups. Specific DEPs were validated by western blot and exhibited significantly statistical changes, aligning with proteomic results. Bioinformatic analysis indicated that membrane, cytoplasm and cell projection were three major localizations for DEPs. Biological processes including metabolism, lipid transport, and immunological and apoptotic signaling pathways were greatly affected. For consensus MAM proteins, the enriched pathway analysis revealed the potential relationship between neurodegenerative diseases and MAM. Several biological processes such as peroxisome function and clathrin-mediated endocytosis, were clustered, which provided additional insights into the fundamental molecular pathways associated with MAM. In our study, we demonstrated disrupted ER-mitochondria contacts in an MPTP-induced PD mouse model. The underlying signatures of MAM were revealed by proteomics and bioinformatic analysis, providing valuable insights into its potential role in PD pathogenesis.

Using Operando Mass Spectrometry to Study Room Temperature C-H Bond Activation of Propane on Pt Electrocatalyst in Aqueous Acidic Electrolyte

C-H bond activation is an important step in order to produce industrially relevant products from readily available light alkane feedstock. Thermally, C-H activation has been hypothesized as a rate-limiting step for various reactions, such as alkane-to-alcohol conversion and alkane dehydrogenation. However, high-temperature processes, typically utilized for such endothermic activations, are energy-intensive and ultimately lead to a large carbon footprint. Therefore, there is a need to enable C-H activation at lower temperatures, and an electrochemical pathway, powered by renewable energy, is a promising alternative. An electrocatalyst can utilize potential as a driving force to initialize the reactivity of light alkanes via activating a C-H bond. Electrochemically, Pt has shown activity towards functionalizing alkanes, although producing an undesired byproduct - CO2 - with high faradaic efficiency. Furthermore, little is known about the adsorption mechanism, identity of adsorbate species, and potential conditions suitable for enabling selective oxidation to valuable intermediates.Our work uses Electrochemical Mass Spectrometry (ECMS) to elucidate the potential dependence of propane activation on a Pt electrocatalyst. Potentiodynamic profiles enable quantification of charge involved in the proposed faradaic pathway while mass spectrum analysis reveals the identity and quantity of gas-phase species produced. We found that the adsorption of a neutral, non-polar alkane – propane – is dependent on the potential applied at the Pt electrocatalyst in aqueous acidic electrolyte. When propane is introduced in the cell at varying adsorption potential holds, we found that the propane-derived adsorbates reached a maximum coverage at an adsorption potential of 0.3 VvsRHE. An oxidative charge transience was observed when propane was introduced to the cell, which is consistent with a dissociative chemisorption mechanism – via a C-H bond activation. Additionally, the identity of propane-derived adsorbate species was determined via a combination of coulometry and mass spectrometry to quantify the extent of dehydrogenation of C3 * adsorbates.These results show that propane is activated well within the electrochemical stability of water, and propane-derived adsorbate species preserve the three-carbon propane backbone. Therefore, the adsorbate species can be further functionalized by varying the potential at the electrocatalyst, after the initial adsorption, to make valuable oxidative intermediates. Our findings can be directly applied to tune electrocatalysts in order to selectively activate paraffinic C-H bond at room temperature, aqueous conditions, for decarbonized chemical manufacturing. Figure 1

New mercaptopyrimidine derivatives synthesized with expected antimicrobial and antioxidant properties and theoretical study

In this elucidation, we synthesized different heterocyclic containing the thiopyrimidine nuclei, through the esterification of 2-mercapto pyrimidine with ethyl chloroacetate to give the corresponding ethyl 2-(pyrimidine-2-ylthio)acetate. Treatment of the ester compound 3 with hydrazine hydrate gave 2-(pyrimidin-2-ylthio)acetohydrazide 4 which acts as the building block for the synthesis of different heterocycles. Firstly the reaction with phenylisothiocyanate to afford the hydrazinecarbothioamide derivative 6 which cyclized in the presence of acidic and basic medium to give ((pyrimidin-2-ylthio)methyl)-1,3,4-thiadiazol-2-amine and triazole derivatives 7,8; respectively. Additionally, the formation of 2-((hydrazinylmethylthio)pyrimidine10 which is reacted with galactose ring to give methyl)hydrazinyl)hept‑6-ene-1,2,3,4,5-pentayl pentaacetate derivative 13 in the presence of acetic acid. All the synthesized compounds were investigated through spectral analysis of 1HNMR, 13CNMR, FT-IR, and mass spectrum. Moreover, the antimicrobial activity of the samples was examined in vitro on both gram-positive and gram-negative bacteria and fungi. Compound 13 displayed a strong efficiency against Bacillus cereus, Staphylococcus aureus, and Pseudomonas aeruginosa, All tested heterocycles exhibited remarkable inhibitory effects against the other pathogenic organisms. Antifungal screening of synthesized heterocycles varied and ranged from no activity to strong activity against Fusarium solani and demonstrated remarkably strong inhibitory activity against Candida albicans. Among all the heterocycles showed high antioxidant activity. These biological results were confirmed through molecular docking analysis utilizing different proteins. Furthermore, the optimization of these compounds was utilized through the DFT/B3LYP/6–311(G) basis set and elucidation of their descriptors and enhanced the biological activities

Results from a multi-laboratory ocean metaproteomic intercomparison: effects of LC-MS acquisition and data analysis procedures

Abstract. Metaproteomics is an increasingly popular methodology that provides information regarding the metabolic functions of specific microbial taxa and has potential for contributing to ocean ecology and biogeochemical studies. A blinded multi-laboratory intercomparison was conducted to assess comparability and reproducibility of taxonomic and functional results and their sensitivity to methodological variables. Euphotic zone samples from the Bermuda Atlantic Time-series Study (BATS) in the North Atlantic Ocean collected by in situ pumps and the autonomous underwater vehicle (AUV) Clio were distributed with a paired metagenome, and one-dimensional (1D) liquid chromatographic data-dependent acquisition mass spectrometry analysis was stipulated. Analysis of mass spectra from seven laboratories through a common bioinformatic pipeline identified a shared set of 1056 proteins from 1395 shared peptide constituents. Quantitative analyses showed good reproducibility: pairwise regressions of spectral counts between laboratories yielded R2 values averaged 0.62±0.11, and a Sørensen similarity analysis of the top 1000 proteins revealed 70 %–80 % similarity between laboratory groups. Taxonomic and functional assignments showed good coherence between technical replicates and different laboratories. A bioinformatic intercomparison study, involving 10 laboratories using eight software packages, successfully identified thousands of peptides within the complex metaproteomic datasets, demonstrating the utility of these software tools for ocean metaproteomic research. Lessons learned and potential improvements in methods were described. Future efforts could examine reproducibility in deeper metaproteomes, examine accuracy in targeted absolute quantitation analyses, and develop standards for data output formats to improve data interoperability. Together, these results demonstrate the reproducibility of metaproteomic analyses and their suitability for microbial oceanography research, including integration into global-scale ocean surveys and ocean biogeochemical models.

Simultaneous Analysis of 504 Pesticide Multiresidues in Crops Using UHPLC-QTOF at MS1 and MS2 Levels.

A robust analytical method was developed for the simultaneous detection of 504 pesticide multiresidues in various crops using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF). The method integrates both MS1 and MS2 levels through sequential window acquisition of all theoretical mass spectra (SWATH) analysis, allowing for accurate mass measurements and the construction of a spectral library to enhance pesticide residue identification. An evaluation of the method was carried out according to international standards, including the FAO guidelines and SANTE/11312/2021. Validation across five representative crops-potato, cabbage, mandarin, brown rice, and soybean-demonstrated exceptional sensitivity, with over 80% of the analytes detected at trace levels (≤2.5 μg/kg). Moreover, an impressive 96.8% to 98.8% of the compounds demonstrated LOQs of ≤10 μg/kg. Most compounds exhibited excellent linearity (r2 ≥ 0.980) and satisfactory recovery rates at spiking levels of 0.01 and 0.1 mg/kg. Among 42 crop samples analyzed, pesticides were detected in 1 cabbage, 3 mandarin, and 6 rice samples, with a mass accuracy within ±5 ppm and a Fit score ≥ 70.8, confirming the method's practical applicability and reliability. The detected residues ranged from 12.3 to 339.3 μg/kg, all below the established maximum residue limits (MRLs). This comprehensive approach offers an efficient, reliable, and scalable solution for pesticide multiresidue monitoring, supporting food safety programs and regulatory compliance.

Phytochemical profiling of all parts of Spilanthes paniculata (Toothache plant) for therapeutic implications

The phytoconstituents profiling of the essential oil extracted from the leaves, flowers, stems and roots of Spilanthes paniculata; a synonym of Acmella paniculata (family: Asteraceae) growing along the eastern region of India was studied through gas chromatography along with Mass Spectra (GC-MS). The Gas Chromatography with mass spectra analysis of S. paniculata essential oil from different parts reveals the identification of 73 phytocompounds. These compounds were subdivided into six classes: Monoterpene Hydrocarbon, Oxygenated Monoterpenes, Diterpenoids, Sesquiterpene Hydrocarbons, Oxygenated Sesquiterpenes and Others. The major compounds identified include spathulenol (6.90 – 19.08%), germacrene D (4.62 – 10.77%), (E)-caryophyllene (1.75 – 10.98%) and δ- amorphene (0.44 – 15.32%). This comparative study of the essential oil of the plant was investigated through GC-MS analysis providing insight into the presence of several bioactive compounds with various therapeutic values and can be used in pharmaceutical industries, particularly as an important source of natural anesthesia.

The synthesis, structures and characterizations of (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 crystals

Two new organic-inorganic hybrid crystals (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 were synthesized by solution method, and their basic physical properties, including structures, thermal stability analysis, UV–Vis diffuse reflectance absorption spectra and photoluminescent characteristic were characterized. The two crystals both crystallize in same monoclinic crystal system, but different P21/c and C2/c space group for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2, respectively. Their infrared, Raman and mass spectrometry were measured, with related characteristic peaks were identified. The Raman peaks at 249 and 88 cm−1 are ascribed to Cd-Cl stretching vibration and Cl-Cd-Cl deformation vibration, respectively. The mass spectra analysis confirm the existence of C5H12NO+ cation, [CdCl]+ and Na-(C5H12NO)2BiCl6·H4O2. A phase transition peak that respectively located at 378 and 403 K for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2 was detected by the synchronous thermal analysis, which is related with the loss of crystalline water in their structures. In addition, the maximum absorption peak at 230 and 240 nm, with corresponding band gap of 3.35 and 3.15 eV were fitted for (C5H12NO)4Cd3Cl10·2H2O and (C5H12NO)2BiCl6·H5O2, respectively. Furthermore, (C5H12NO)4Cd3Cl10·2H2O features a bluish white emission with the peak centering at 496 nm when it was excited at 380 nm by a Xenon lamp. This work extends the catalog of organic-inorganic hybrid metal halides and presents the potential application of (C5H12NO)4Cd3Cl10·2H2O in optical field.

Discriminating fingerprints of chronic neuropathic pain following spinal cord injury using artificial neural networks and mass spectrometry analysis of female mice serum

Spinal cord injury (SCI) often leads to central neuropathic pain, a condition associated with significant morbidity and is challenging in terms of the clinical management. Despite extensive efforts, identifying effective biomarkers for neuropathic pain remains elusive. Here we propose a novel approach combining matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) with artificial neural networks (ANNs) to discriminate between mass spectral profiles associated with chronic neuropathic pain induced by SCI in female mice. Functional evaluations revealed persistent chronic neuropathic pain following mild SCI as well as minor locomotor disruptions, confirming the value of collecting serum samples. Mass spectra analysis revealed distinct profiles between chronic SCI and sham controls. On applying ANNs, 100% success was achieved in distinguishing between the two groups through the intensities of m/z peaks. Additionally, the ANNs also successfully discriminated between chronic and acute SCI phases. When reflexive pain response data was integrated with mass spectra, there was no improvement in the classification. These findings offer insights into neuropathic pain pathophysiology and underscore the potential of MALDI-TOF MS coupled with ANNs as a diagnostic tool for chronic neuropathic pain, potentially guiding attempts to discover biomarkers and develop treatments.

Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment

AbstractNovel Quinoline‐triazole hybrid derivatives (9 a–9 l) were designed and synthesized via click reaction methodology to develop lead compounds with good antibacterial and antifungal potency. Synthetic compounds have been characterized using 1H NMR, 13C NMR, and mass spectrum analysis. In‐vitro antibacterial activity against two gram‐positive and two gram‐negative strains and in‐vitro antifungal activity against three different strains were performed for the synthesized compounds. Compounds 9 a, 9 d, and 9 i exhibited potent inhibition activity against S. aureus ranging from MIC=12.5–50 μg/mL, and compounds 9 a, 9 c, 9 d, 9 e, 9 f, 9 j, and 9 l exhibited potent inhibition activity against C. albicans fungal strains ranging from MFC=250–500 μg/mL. Molecular docking study of C. albicans Sterol 14α‐demethylase (CYP51) protein (PDB ID:5TZ1) and S. aureus tyrosyl‐tRNA synthetase (PDB ID: 1JIJ) was performed to understand the mechanism of action through which these derivatives work. In silico studies of Hybrid 9 d demonstrated strong hydrogen bonding and π–π interactions with Tyr64, Phe233, and Phe228 in line with the co‐crystals SB‐239629 and VT1161 exhibiting favorable interactions that inhibits both bacterial and fungal strains.

Huangqi-Danshen Decoction Against Renal Fibrosis in UUO Mice via TGF-β1 Induced Downstream Signaling Pathway.

Huangqi-Danshen decoction (HDD) is a Chinese medicinal herb pair with good efficacy in treating chronic kidney disease, but its mechanism needs to be clarified. To uncover the underlying mechanism of HDD antagonizing renal fibrosis through network pharmacology (NP) analysis and experimental validation. The chemical components of water extract of HDD were analyzed by combining the ultra-high performance liquid chromatography coupled with Q-Exactive mass spectrum analysis (UHPLC-QE-MS) and HERB database. NP was used to identify core common targets of HDD components and renal fibrosis. Subsequently, male C57BL/6 mice were divided into Sham, unilateral ureteral obstruction (UUO) and UUO+HDD groups. Renal function, histopathology, Western blotting, and immunohistochemistry analyses were used to evaluate the protective effect of HDD on UUO mice. The effects of HDD on signaling pathways were validated in both UUO mice and transforming growth factor-β1 (TGF-β1)-induced HK-2 cells. By combining UHPLC-QE-MS analysis and HERB database, 25 components were screened in HDD extract. There were 270 intersection targets of the 25 components and renal fibrosis. Based on their scores in protein-protein interaction analysis and degree values in component-pathway-target triadic network, 6 core common targets of the 25 components and renal fibrosis were identified, namely phosphoinositide 3-kinase (PI3K), signal transducer and activator of transcription 3(Stat3), non-receptor tyrosine kinase Src (Src), epidermal growth factor receptor (EGFR), matrix metalloproteinase 9 (MMP9), and MMP2. HDD ameliorated renal tubular damage and collagen deposition and downregulated fibrosis-related proteins expression in UUO mice. Furthermore, HDD was demonstrated to reduce PI3K, Stat3, Src, EGFR, and MMP2 expressions, and enhance MMP9 expression in the kidney of UUO mice and in TGF-β1-induced HK-2 cells. HDD can alleviate renal fibrosis which may be related to regulating the expression of essential proteins in the epithelial-mesenchymal transition and extracellular matrix production/degradation signaling pathways.

Unveiling the Phytochemical Profile and <i>In-silico</i> Studies on Bioactive Compounds from <i>Falconeria insignis</i> Royle against Various Target Proteins: A Computational Approach

Backgrounds: Plants have long been appreciated for their therapeutic properties and modern science increasingly validates their medicinal potential. Falconeria insignis Royle, an underutilised plant, holds promise due to its diverse bioactive compounds and essential nutrients. Aim: To study the phytochemical profile and conduct in-silico studies on bioactive compounds from F. insignis against various target proteins. Methods: This study investigated the phytochemical composition of F. insignis using Gas Chromatography and Mass Spectrum (GC-MS) analysis and predicted the Absorption, Distribution, Metabolites, Excretion and Toxicity (ADMET) properties of identified compounds through Swiss ADME. Additionally, molecular docking studies were conducted against diverse target proteins like Human Epidermal Growth Factor Receptor 2 (HER2), Aldose Reductase 2 (ALR2), E. coli gyrase B and Cyclooxygenase 1 (COX-1) using Autodock. Result: The analysis revealed tannins, alkaloids, flavonoids, carbohydrates, glycosides, saponins, triterpenoids and steroids. Further GC-MS identification yielded five bioactive compounds: 4H-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, diethyl phthalate, 2-hydroxy-4-methylbenzaldehyde, tridecanoic acid and palmitic acid. In-silico docking studies assessed the binding affinities of these compounds against the target proteins. Notably, the bioactive compounds exhibited binding affinities ranging from -6.5 to -4.5 kcal/mol towards HER2 protein, suggesting potential interactions. Conclusion: This study offers valuable insights into the molecular mechanisms of F. insignis bioactive compounds, paving the way for developing herbal medicines for various diseases.

Novel Strategy for Efficient Recovery of CuO-Based Multiple-Metals from Copper Smelter Dust toward CO2 Electrocatalytic Reduction.

Copper smelter dust, a typical hazardous waste that is abundant in valuable heavy metals, holds the potential to be regarded as a promising resource. This study introduces a new approach that integrates chlorination roasting and cascade condensation to efficiently recover heavy metals from copper smelter dust. The findings demonstrate the successful separation of heavy metals (Cu, Pb, and Zn) as chlorides at nearly 100% efficiency while also effectively converting trivalent arsenic (As(III)) into pentavalent arsenic (As(V)) and immobilizing it in the roasting residues, thereby reducing environmental risk. Through the utilization of thermogravimetric mass spectrum analysis and thermodynamic equilibrium calculations, the chlorination process for heavy metals was investigated, revealing both direct and indirect chlorination processes. Additionally, the study resulted in the development of a CuO-based multiple-metals electrocatalyst from the oxidized roasting-recovered heavy metal chlorides, exhibiting significantly enhanced catalytic activity and faradaic efficiency for the electroreduction of CO2 into CO and CH4 compared to pure CuO electrocatalyst under similar electrocatalytic conditions. Overall, this work presents a sustainable and scalable method and new insights for addressing environmental risks while repurposing copper smelter dust.

Evidence for the occurrence of Acinetobacter faecalis in cattle feces and its emended description

This study provides an emended description of Acinetobacter faecalis, a species previously described based on a single isolate (YIM 103518T) from elephant feces in China. Our emended description is based on 15 novel isolates conspecific with the A. faecalis type strain, obtained from eight cattle farms in the Czech Republic. The A. faecalis strains have relatively small genomes (≈2.5−2.7 Mbp), with a GC content of 36.3−36.7 mol%. Core genome-based phylogenetic analysis showed that the 15 strains, together with the type strain of A. faecalis, form a distinct and internally coherent phylogroup within the genus. Pairwise genomic ANIb values for the 16 A. faecalis strains were 97.32−99.04 %, while ANIb values between the genomes of the 16 strains and those of the other Acinetobacter spp. were ≤ 86.2 %. Analysis of whole-cell MALDI-TOF mass spectra supported the distinctness and cohesiveness of the taxon. The A. faecalis strains could be differentiated from the other validly named Acinetobacter spp. by the absence of hemolytic activity along with their ability to grow at 37 °C and on L-aspartate, ethanol, and L-glutamate but not at 41 °C or on adipate or 2,3-butanediol. Reduced susceptibility to sulfamethoxazole, trimethoprim and/or streptomycin was shown in eight strains, along with the presence of corresponding antibiotic resistance genes. In conclusion, this study provides a comprehensive description of A. faecalis and demonstrates its occurrence in cattle feces. Though the ecological role of A. faecalis remains unknown, our results show its ability to acquire antibiotic resistance genes, likely as an adaptation to antibiotic selection pressure in livestock farms.

A Saccharomyces boulardii-derived antioxidant protein, thioredoxin, ameliorates intestinal inflammation through transactivating epidermal growth factor receptor

Saccharomyces boulardii (Sb) is a probiotic yeast for the treatment of gastrointestinal disorders, including inflammatory bowel disease (IBD). Little is known about the modulatory capacity of the Sb in IBD. Here, we found that oral gavage of Sb supernatant (SbS) alleviated gut inflammation, protected the intestinal barrier, and reversed DSS-induced down-regulated activation of epidermal growth factor receptor (EGFR) in colitis. Mass spectrum analysis showed that thioredoxin (Trx) is one of the critical secreted soluble proteins participating in EGFR activation detected in SbS. Trx exerted an array of significant effects on anti-inflammatory activity, including alleviating inflammation, protecting gut barrier, suppressing apoptosis, as well as reducing oxidative stress. Mechanistically, Trx promoted EGFR ligand gene expression and transactivated EGFR in a concentration-dependent manner. EGFR kinase inhibitor could block Trx-mediated preventive effects of intestinal epithelial injury. Our data suggested that Sb-derived soluble protein Trx could serve as a potential prophylactic, as a novel postbiotic against colitis, which provides a new strategy for the precision prevention and treatment of IBD.