Current Analytical Chemistry - Online First

Brexpiprazole (BXP) is a novel dopamine and serotonin partial agonist used for the treatment of schizophrenia. It has recently gained approval for the treatment of agitation associated with dementia due to Alzheimer’s disease. This study aimed to enhance the fluorescence intensity of BXP by turning “OFF” its photoinduced electron transfer and employing the enhanced fluorescence in establishing two analytical platforms for the direct quantification of BXP in commercial pharmaceutical tablets and plasma.

Two analytical methods were developed: a microwell spectrofluorimetric assay combined with a fluorescence microplate reader (MW-SFA) and flow injection analysis coupled with a fluorescence detector (FIA-FD). Both platforms underwent optimization and validation.

The linear ranges of the platforms were 5–500 for MW-SFA and 20–2000 ng/mL for FIA-FD. The limits of quantification were 12.9 and 25.5 ng/mL for MW-SFA and FIA-FD, respectively. Both platforms showed high precision and accuracy, with relative standard deviation (RSD) values ranging from 1.2% to 1.9% and recovery values ranging from of 98.5% to 102.4%. The proposed platforms were successfully applied to the analysis of BXP in tablets, and the recovery values ranged from 99.2% to 101.4% with RSD values ranged from 1.1% to 1.8%. The suggested platforms were also employed for analyzing plasma samples containing BXP, achieving an accuracy of at least 98.6%. The greenness levels of both platforms were confirmed using three metric tools.

The enhancement of native fluorescence of BXP resulted in high sensitivity of both MW-SFA and FIA-FD platforms. The employment of microwell and flow injection approaches enhanced the accuracy and precision of both platforms. Additionally, both platforms offered a high-throughput, cost-effective, and green analytical approach.

The proposed platforms feature simple procedures, high sensitivity, high throughput, and environmental greenness. The platforms are highly recommended as effective tools for BXP determination in pharmaceutical quality control and clinical laboratories.

This study aimed to address persistent challenges in pseudotargeted metabolomics, particularly the limited compatibility with diverse sample types, by developing an enhanced method integrating the strengths of targeted and untargeted approaches.

An upgraded pseudotargeted metabolomics method was developed, incorporating a sample-specific MS-RI library (SSMSRIL) to identify novel metabolites in new samples. Newly discovered metabolites were dynamically added to a pseudotargeted MRM list. Additionally, MRM transitions for 227 target metabolites were integrated, resulting in a final method monitoring >500 metabolites. This design facilitates the extraction and addition of new metabolites to the monitoring list. The method was established and evaluated using gas chromatography-tandem mass spectrometry (GC-MS/MS).

Evaluation with new samples revealed that 33-40% of all detected metabolites were identified exclusively through the integrated targeted MRM transitions. This demonstrated their significant role in expanding metabolite coverage. Furthermore, 23-54% of metabolites detected in new sample types were absent from the initial SSMSRIL list.

The substantial proportion (23-54%) of metabolites detected in new sample types missing from the original library underscores the critical necessity of dynamically updating the pseudotargeted MRM list when applying the method to new samples. This update mechanism is vital for maintaining broad metabolite coverage and method applicability across diverse sample matrices.

The enhanced pseudotargeted method significantly improves metabolite coverage and adaptability to new sample types through dynamic MRM list updating and the integration of targeted MRM transitions. While developed using GC-MS/MS, the core concept is readily transferable to liquid chromatography (LC)-based full-scan and MRM methodologies, broadening its potential impact.

The development of sustainable energy systems critically depends on efficient hydrogen storage materials. Conventional physisorption frameworks, such as MOFs and COFs, are constrained by weak binding energies and limited tunability, necessitating new molecular platforms with superior adsorption characteristics.

We employed density functional theory (DFT) calculations with dispersion corrections to investigate the strategic functionalization of 2D hexaazatriphenylene (HAT), a nitrogen-rich, π-conjugated macrocycle, as a next-generation hydrogen storage platform. Various substituents, including electron-donating (−Bpin, −OH), electron-withdrawing (−NO2, −COH), and ambiphilic (−SF5, −SO3H) groups, were systematically incorporated to modulate adsorption properties.

Our findings reveal that functionalized HAT derivatives synergize van der Waals interactions, quadrupole coupling, and substituent-induced polarization, achieving hydrogen binding energies of up to −8.6 kJ·mol⁻¹, approaching the U.S. DOE target of 15 kJ·mol⁻¹ for physisorption-based materials. The HAT-PB (−Bpin) derivative exhibited optimal non-dissociative physisorption, maintaining an H–H bond length of 0.74 Å, minimal charge transfer (−0.041 e), and tunable HOMO-LUMO gaps (6.4–7.2 eV).

This work closes a significant research gap by presenting the first systematic study of HAT derivatives for hydrogen storage. The nitrogen-enriched core of HAT enhances charge localization, while substituent engineering provides precise control over adsorption energy and reversibility.

Our computational insights establish functionalized HAT frameworks as promising candidates for reversible hydrogen storage, offering a design blueprint that could accelerate the development of lightweight, high-capacity energy materials.

Calix[n]arenes can be selectively functionalized more easily than other cyclic supramolecules such as crown ethers and cyclodextrins. 1,8-Naphthalimide derivatives of calix[4]arenes are very important and versatile fluorophores widely used in fluorescence detection due to their high absorption coefficients, strong fluorescence, high quantum yields, large Stokes shifts, excellent photostability.

Two Calix[4]arene-based fluorescent probes were synthesized for the detection of Cu²⁺ and F^-. The fluorescence properties of the compounds were evaluated in the presence of various cations and anions using spectroscopic techniques. Their cytotoxicity was tested in Hep-2 and HeLa living cells.

The synthesized calix[4]arene derivatives were evaluated in the presence of various cations and anions using different spectroscopic and analytical techniques. In the tests, the fluorescence intensity of 7 decreased significantly in the presence of Cu²⁺ or F^-. A similar quenching effect was observed for 6 only in the presence of Cu²⁺. The cytotoxic properties of calix[4]arene derivatives were evaluated against Hep-2 and HeLa living cells. The results showed significant cytotoxicity of compounds 6 and 7.

Confocal microscopy studies revealed that these compounds exhibited strong intracellular fluorescence, indicating efficient cellular uptake by cells. In the presence of Cu²⁺ or F^-, the fluorescence intensity of the diamide derivative decreased significantly, which was attributed to the complexation effect between the ligand and the corresponding ions.

Monoamide derivative 6 has the potential to be a fluorescent sensor for Cu²⁺, and diamide derivative is a fluorescent sensor for Cu²⁺ and F^- ions. Cells treated with compounds 6 or 7 exhibited high intracellular fluorescence.

Transition metal oxides are highly effective for dye removal due to their adaptable surface chemistry, availability, and robust mechanical and thermal properties. Among them, Bi4V2O11 nanosheets offer potential due to their morphology and high surface area. To synthesize Bi4V2O11 nanosheets and evaluate their performance in removing malachite green, focusing on the impact of adsorbent amount, contact time, and interfering ions on dye removal efficiency. This study aims to evaluate the performance of Bi4V2O11 nanosheets in removing malachite green dye from aqueous solutions and to examine the effects of adsorbent dosage, contact time, and the presence of coexisting ions on the sorption process.

Bi4V2O11 nanosheets were synthesized and used to remove the malachite green dye. Batch experiments were conducted to study the effects of adsorbent dose, contact time, and coexisting ions (Na⁺, Ca²⁺, and tannic acid). Equilibrium data were fitted to the Langmuir isotherm model to determine the maximum sorption capacity.

Malachite green sorption using Bi4V2O11 nanosheets reached equilibrium within 240 minutes, demonstrating efficient dye removal under the tested conditions. The sorption process conformed to the Langmuir isotherm model, indicating monolayer adsorption with a maximum capacity of 47.27 mg/g. While the presence of Na⁺ and tannic acid had negligible effects on dye removal efficiency, the coexistence of Ca²⁺ significantly reduced the removal efficiency from 95% to 58%, highlighting the potential impact of divalent ions on the adsorption process.

Bi4V2O11 nanosheets are effective adsorbents for malachite green removal, demonstrating high sorption capacity and resilience to Na⁺ and tannic acid interference. However, the presence of Ca²⁺ significantly reduces removal efficiency, highlighting the need for further optimization in practical applications.

Bi4V2O11 nanosheets offer high sorption capacity and structural stability, environment friendly synthesis procedure, making them feasible for small-scale or pre-treatment applications.

Air pollution is a pressing global health and environmental issue, particularly in urban areas where both natural and human-induced factors contribute to deteriorating air quality. While extensive data exists for large industrial cities, less is known about pollution dynamics in smaller, mountainous urban centers. Dushanbe, the capital of Tajikistan, represents a unique setting where seasonal weather patterns and limited industrial activity intersect. This study aims to analyze the air quality in Dushanbe, Tajikistan, by examining the presence of various pollutants over a five-year period (2017-2021).

A longitudinal observational study was conducted using automated air sampling systems at a central monitoring site. Chemical composition of aerosol for metals as well as carbon, sulfur dioxide (SO2), Nitrogen monoxide (NO), Nitrogen dioxide (NO2) and carbon monoxide – (CO) in the atmospheric air of the city of Dushanbe in the period from 2017 to 2021 was analyzed. Atmospheric aerosol samples (C µg/m3, C max, C min) for all metals were determined. Constant monitoring of gas content in the surface layer of the atmosphere was carried out on the territory of the Agency for Hydrometeorology of the Republic of Tajikistan. Descriptive statistics were used to analyze seasonal and annual trends in pollutant levels.

Metals such as Titanium (Ti), Vanadium (V), Chromium (Cr), Manganese (Mg), Iron (Fe), Cobalt (Co), Nickel (Ni) and Copper (Cu) were also detected, which we found in plant organs. These results are in favor of the weather pollution caused by titanium and iron. Average monthly levels of CO, SO2, and NO2 in the atmospheric air of the city of Dushanbe in the period from 2017 to 2021 showed that the variation of air pollution varied according to the seasons and months for each year.

Air quality in Dushanbe is influenced more by geographic and seasonal factors rather than heavy industrial activity. Temporary exceedances in CO and NO2 levels reflect localized emissions from traffic and heating. The absence of toxic heavy metals indicates a relatively low long-term health risk from industrial pollution.

This study provides a comprehensive analysis of Dushanbe’s air quality, demonstrating generally good conditions with short-lived pollution events. Targeted seasonal interventions—such as improved traffic and heating emission controls—are recommended to mitigate transient exposure risks.

Polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), and polychlorinated dibenzo-p-dioxins and furans (PCDD/Fs) are persistent organic pollutants (POPs) with known toxicity and bioaccumulation potential. Smoked meat, a widely consumed food, has been identified as a major dietary source of these contaminants as they are generated due to the incomplete combustion of fuels used in the smoking process. This review examines existing studies on the occurrence of PAHs, PCBs, and PCDD/Fs in smoked meat, with particular attention to the influence of smoking conditions. Factors such as smoking methods, temperature, fuel type, and co-combustion materials, including plastics and chlorine-containing compounds, are analyzed for their role in the formation and accumulation of these pollutants.

A literature search across databases including PubMed, Scopus, ScienceDirect, and Google Scholar for studies published (2010 – 2024) identified relevant studies based on predefined inclusion criteria emphasizing POP levels, formation mechanisms, and analytical methods in smoked meat and related products. Key data were synthesized thematically to identify research trends and gaps.

PAHs have been the most extensively studied in smoked meat, whereas research on PCBs and PCDD/Fs remains limited despite their toxicological significance. The smoking process, particularly the type of fuel and additional materials used, plays a crucial role in the generation of these contaminants. Enhanced analytical techniques have improved detection capabilities, supporting more accurate risk assessments.

Traditional smoking methods are linked to higher POP contamination, especially with chlorine-rich or plastic-containing fuels. Despite advances in analytical techniques, gaps remain in standardizing methods and understanding halogenated POP formation, underscoring the need for harmonized protocols and targeted research on PCBs and PCDD/Fs under practical conditions.

Significant knowledge gaps remain, emphasizing the need for further research to refine smoking practices and enhance food safety standards while preserving the cultural and culinary value of smoked foods.

The chemical composition of Ophiopogonis Radix originating from different districts is somewhat different due to the different planting environment. This difference affects the pharmaceutical efficacy of Ophiopogonis Radix, and therefore poses a challenge to the quality assessment and control of Ophiopogonis Radix. This study aims to develop a method to discriminate Ophiopogonis Radix from various planting districts by using infrared (IR) spectroscopy in combination with a one-dimensional convolutional neural network.

The spectral data of Ophiopogonis Radix samples from five planting districts were collected and preprocessed with Savizkg-Golag (SG) smoothing and the Standard Normal Variate (SNV) algorithm. Back propagation (BP) artificial neural network (ANN) and one-dimensional convolutional neural network (1D-CNN) were employed to build the pattern recognition model for discriminating the investigated Ophiopogonis Radix samples.

The discriminant accuracy of the ANN model after SG and SNV preprocessing reached 94.42% and 96.98% respectively. The discrimination accuracy of the 1D-CNN model after SG and SNV preprocessing reached 98.67% and 99.33%, respectively. It is demonstrated that both the ANN model and the 1D-CNN model are able to discriminate Ophiopogonis Radix samples from different planting districts. Moreover, the developed 1D-CNN model shows higher discrimination accuracy than the ANN model, and SNV preprocessing is better than SG preprocessing for improving the accuracy of the discrimination model.

In this study, the classification performance differences between the SNV-ANN and SNV-CNN models were further compared and analyzed through confusion matrices. The SNV-CNN model exhibited superior classification performance compared to the SNV-ANN model.

IR coupled with 1D-CNN is a practicable and promising approach to discriminate Ophiopogonis Radix from different planting districts. Besides Ophiopogonis Radix, this approach could be used for the planting districts discrimination of other kinds of Traditional Chinese Medicines (TCM). As a high-throughput and data-driven spectroscopic analysis approach, it can be applied to the standardized quality assessment of TCM.

Diabetes clinical guidelines have begun to emphasize the management of cognitive dysfunction in diabetes. Moreover, several studies have shown that long non-coding RNAs (lncRNAs) play critical roles in human diseases. However, no studies have elucidated whether lncRNAs are involved in the pathogenesis of diabetes-associated cognitive dysfunction (DACD).

The hippocampi of male mice with homozygous leptin receptor-deficient T2DM and their littermates were analyzed via high-throughput sequencing. RNA and protein sequencing data were utilized to identify differentially expressed (DE) mRNAs, lncRNAs, and proteins between diabetes mellitus and control groups. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed for DE-mRNAs-DE-proteins. Subsequently, lncRNA-mRNA-pathway and lncRNA-miRNA-mRNA networks were constructed. Quantitative real-time PCR (qRT-PCR) was conducted to verify the expression trends of key lncRNAs in DACD.

We identified upregulated and downregulated mRNAs, lncRNAs, and proteins in the diabetes group. Eleven DE-mRNAs-DE-proteins were associated with inflammatory response, lipid/steroid metabolism, and cell growth. The lncRNA-mRNA-pathway network contained 36 lncRNA-mRNA pairs linked to 8 KEGG pathways. Twenty-five lncRNAs corresponding to Apoa1 were identified as key candidates. Subcellular localization and ceRNA network analyses suggested that lncRNA 3110039I08Rik and lncRNA Gm36445 may regulate DACD. qRT-PCR confirmed their increased expression in diabetic mice.

Our findings reveal that lncRNA 3110039108Rik and Gm36445 may act as critical regulators in DACD pathogenesis through competing endogenous RNA (ceRNA) networks. These lncRNAs represent potential biomarkers for early diagnosis and therapeutic targets, offering new insights into the management of cognitive dysfunction in diabetes.

Our results identified two novel lncRNAs that may play critical roles in DACD.

In Traditional Chinese Medicine (TCM), BSS refers to impaired circulation or stagnation of blood flow and formation of bruises. The primary therapeutic strategy to treat BSS involves invigorating blood circulation. PRR is a widely used TCM herb for treating acute and critical diseases caused by BSS. However, the anticoagulant effects of different compounds of PRR on BSS remain elusive. The aim of the study was to investigate the pharmacological role of different chemical constituents of Paeoniae Radix Rubra (PRR) in the modulation of anticoagulation in Blood Stasis Syndrome (BSS). This study aimed to analyze the therapeutic effect of PRR on BSS and to assess the ameliorative effect of different chemical constituents of PRR on blood circulation, clotting time, and platelet aggregation in rats with acute BSS.

Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to screen the targets of PRR, and genes causing BSS were predicted using PharmGKB, OMIM, and TTD databases. Intersected genes between PRR and BSS targets were visualized in Venn diagrams. Core target networks of Protein-Protein Interaction (PPI) and cross-targets were constructed using Cytoscape 3.7.1, and the cross-targets were enriched using the Database for Annotation, Visualization, and Integrated Discovery (DAVID) database. Furthermore, the effects of PRR on platelet aggregation, plasma viscosity, and whole blood viscosity in the rats with BSS were examined by blood rheology and other methods. The serum levels of Endothelin-1 (ET-1), Nitric Oxide (NO), Thromboxaneb2 (TXB2), and 6-keto-Prostaglandin F1 α (6-keto-PGF1α) in the rats were measured by the Enzyme-Linked Immunosorbent Assay (ELISA) method.

The main active compounds of PRR, including total glycosides, flavonoids, and polysaccharides, were identified using the TCMSP database. A total of 31 cross-targets were obtained from the intersection between 129 active targets of PRR and 345 causative genes of BSS. PPI network identified genes such as Albumin (ALB), SRC Proto-Oncogene, Non-Receptor Tyrosine Kinase (SRC), and AKT Serine/Threonine Kinase 1 (AKT1) as the core targets of PRR in alleviating BSS. Enrichment analysis showed that the common targets were mainly associated with several biological processes, including lipid and atherosclerosis, adherens junction, and focal adhesion. Following the intervention with PRR extract, the whole blood viscosity and plasma viscosity were reduced, and platelet aggregation was inhibited in the model rats in comparison to the model group. Moreover, PRR treatment also promoted thrombin time (TT), prothrombin time (PT), and Activated Partial Thromboplastin Time (APTT), increased the level of NO and 6-keto-PGF1α, but reduced the level of Fibrinogen content (FIB) and ET-1 and TXB2 in the serum of the model rats.

The present research systematically explored the anticoagulant effect of the chemical constituents of PRR on BSS in rats, applying network pharmacology analysis.

The current findings provided a theoretical foundation for the pharmacological basis of using PRR in the management of BSS.

Inflammatory disorders profoundly affect quality of life, with existing treatments often limited by resistance, adverse effects, and administration challenges. Andrographis paniculata, highly esteemed for its potent anti-inflammatory efficacy, harbors andrographolide, a pharmacologically active compound whose clinical utilization is impeded by its limited aqueous solubility and reduced oral bioavailability.

To address these limitations, we synthesized a mixture of andrographolide sulfonated derivatives to improve solubility. The major derivatives were isolated and analyzed qualitatively by NMR and UHPLC-Q/TOF-MS. Their anti-inflammatory effects were evaluated using a zebrafish inflammation model, and the most active derivatives were further analyzed through network pharmacological analysis to uncover the underlying anti-inflammatory mechanisms.

The synthesis of andrographolide sulfonate derivatives enhanced andrographolide’s solubility. Structural characterization of the seven predominant derivatives was performed. Testing in a zebrafish model revealed that andrographolide and three sulfonated derivatives substantially reduced inflammation. Network pharmacology analysis identified significant connections in the “active compounds-inflammation targets-pathways-therapeutic effects” network, highlighting important biological processes and six key molecular targets (PRKCA, PRKCB, MAPK14, IL6, CASP3, and CDK4) associated with the anti-inflammatory actions of these derivatives.

This integrative chemical–bioinformatic workflow significantly enhances the solubility of andrographolide while preserving its anti-inflammatory potency and identifying six key inflammatory targets. It therefore provides a transferable blueprint for optimising hydrophobic natural products and accelerating anti-inflammatory drug discovery.

Overall, this study not only improves the solubility and maintains the anti-inflammatory efficacy of andrographolide through sulfonation but also elucidates the underlying potential mechanisms of action of its sulfonated derivative mixture.

Geographical location plays a critical role in the distribution and potency of medicinal plants. Climate, soil composition, and other factors significantly affect the chemical composition of plants and their medicinal properties. This study aims to investigate how the expression of biodiversity manifests in the phytocompound of Hydrocotyle rotundifolia from different biogeographical locations across the Indian subcontinent.

The study analyzed the amount of genistein in the aerial part of H. rotundifolia across three different biogeographical zones using a precise, simple, and highly reproducible validated HPTLC method and adopted different standard spectroscopic methods for soil characterization.

The quantity of genistein was found to be highest (0.74%) in the plants growing in the soil of the northeast region, where the available nitrogen (23.45 Kgha^-1) and potassium (267.354 Kgha^-1) were also highest among the three regions.

Correlating the soil characters and climatic factors, it may be concluded that the Northeast region, with its favorable soil conditions and climatic support, is the ideal location for growing this plant and producing genistein.

This information is invaluable for applications in agriculture, pharmaceuticals, and environmental studies because understanding the distribution and concentration of phytocompounds across different locations can have numerous applications in these fields.

Gum tragacanth is used as a substance to increase viscosity, stabilize, emulsify, and suspend other substances. In recent years, it has emerged as a promising therapeutic agent for tissue engineering, regenerative medicine, cosmetics, and food adjuvants. Therefore, characterizing its temperature-dependent viscosity is crucial for its pilot-scale applications. Therefore, the main objective of the present work is the characterization of the temperature dependent coefficient of viscosity and surface tension of gum tragacanth to establish it as an alternative source of natural gums for commercial applications.

The effect of temperature on the rheological behaviours of the polymeric solution was studied. Furthermore, the Arrhenius, Gibbs–Helmholtz, Frenkel–Eyring, and Eotvos equations were utilized to compute the temperature coefficient, viscosity, surface tension, activation energy, Gibbs free energy, Reynolds number, and entropy of fusion, respectively.

It was determined that the activation energy of gum tragacanth was 1559.70 kJ/mol. Changes in entropy and enthalpy were found to be 56.34 and 1122.80 kJ/mol, respectively. The Reynold number's computed value was 0.0053.

Discussion: As the temperature increased, there was a noticeable decrease in both surface tension as well as apparent viscosity. In contrast to Albizia lebbac gum, the current study found that solutions made from Gum Tragacanth seed polymers had a smaller impact by changes in temperature.

Gum tragacanth polymer's exceptional physicochemical qualities make it a promising excipient for drug formulation in the years to come, paving the way for its widespread use in food, cosmetics, and pharmaceutical industries.

To investigate the pharmacodynamic material basis and potential mechanism of Aster tataricus L. total flavonoids (ATF) in treating isoniazid (INH) and rifampicin (RIF)-induced drug-induced liver injury (DILI) in C57BL/6 mice

ATF was extracted using ultrasonic extraction and purified with AB-8 macroporous adsorbent resin. A DILI model was established in male C57BL/6 mice using INH and RIF. Histopathological changes were assessed by HE staining, and serum levels of ALT and AST, as well as liver levels of SOD, MDA, GSH-Px, and T-AOC, were measured. UPLC-Q-Exactive-MS was used to analyze ATF and serum components in DILI mice, followed by network pharmacology analysis and molecular docking validation.

TThe extraction rate of ATF was 31.9%, and the purification rate was 83.1%. ATF treatment alleviated cell necrosis and inflammation, reduced organ index, and normalized biochemical indices, with the best effects observed at low doses. UPLC-Q-Exactive-MS identified 15 blood-entry components, 9 prototype components, and 4 core targets with high binding energies.

Efficient extraction and purification methods for total flavonoids from Aster tataricus L. were developed. Their pharmacological basis and potential targets for treating DILI were identified, providing a theoretical basis for DILI treatment.

This study provides a theoretical basis for the treatment of DILI using ATF. The developed extraction and purification methods efficiently obtained ATF, and its pharmacological basis and potential targets were identified. This research offers a new direction for exploring natural products from Traditional Chinese Medicine for DILI treatment.

Mango is a kind of popular fruit in consumer market, which is rich in nutrients, fiber, and vitamins. People have different taste preferences for different varieties of mango. Near-infrared (NIR) spectroscopy is a non-destructive, green, and economical technology that serves for rapid detection. Several machine learning methods are applied for deep mining from the detected NIR data. It is beneficial for consumers to give rapid recognition of the cultivar of mangos.

Partial least squares discrimination analysis (PLS-DA), support vector machine (SVM), back propagation neural network (BPNN), and convolutional neural network (CNN) are taken into consideration for model training. Grid search on parametric scaling is carried out for model optimization based on these methods. A special design of a dual-convolutional neural network (dCNN) is proposed and validated.

For the comparison of different methods, the optimal SVM, PLS-DA, BPNN, and CNN methods observed the discrimination accuracy of 86.49%, 83.68%, 85.61%, and 88.60% for model training, respectively. The proposed dCNN method performs better in the model testing progress than all of the conventional methods, observing the highest accuracy of 89.34%.

Results reveal that most of the machine learning methods are effective as the chemometric support to the NIR technology in the application of mango classification. They are prospectively applied to other analytes for data mining in the field.

The proposed dCNN architecture is validated as feasible to improve the model prediction effect, which is expected to help widen the application of the green and economical NIR technology.

Soils in the vicinity of tungsten mining operations frequently experience contamination with multiple metals. Current literature indicates that remediation strategies have predominantly concentrated on the bioavailability of heavy metals within these soils. However, the bioavailability of tungsten itself has not been sufficiently addressed. Biochar has been shown to contribute to the stabilization of heavy metals; however, research on the bioavailability of tungsten (W) in soil is limited.

This study presents a pot experiment utilizing biochar produced from the corn straw (CB) and beef bone (BB) to investigate its impact on the growth of rice in W-contaminated soil and the bioavailability of W.

The results indicated that biochar application enhanced the accumulation of W in rice tissue. Furthermore, the enhancement effect of biochar derived from BB on W in rice shoots and roots was greater than that of CB. This effect can be attributed to several factors. First, the application of biochar raised the soil pH, which in turn increased the mobility of W in alkaline conditions. Consequently, the concentrations of W in the acid-soluble and reducible fractions were elevated, improving the bioavailability of tungsten. Moreover, our study demonstrated that biochar significantly reduced the soil redox potential (Eh) (P < 0.01), with a pronounced negative correlation between the Eh values and the proportion of W in the acid-soluble and reducible fractions. This finding suggests that the reduction in soil Eh facilitated the mobilization of W. The W content in rice roots was positively correlated with the acid-soluble and reducible W in the soil, indicating that biochar application increased the root concentration of tungsten. Furthermore, biochar treatment resulted in a decrease in the proportion of tungsten bound to the root cell walls and an increase in its distribution within the vacuoles and cytoplasm. This redistribution promoted the translocation of tungsten from the roots to the shoots, thereby elevating the tungsten content in the aboveground plant biomass.

Biochar application enhanced the translocation of W from roots to shoots, resulting in an increased concentration of tungsten in the aboveground plant biomass. Notably, the biochar produced from beef bone exhibited a more pronounced effect on the accumulation of W in rice shoots and roots compared to that derived from corn straw. Thus, the application of biochar is not recommended for soils contaminated with multiple heavy metals surrounding tungsten mineral deposits, as it may potentially increase the risk of tungsten pollution in the soil. Conversely, biochars are valuable for enhancing the phytoextraction capacity of plants, offering potential strategies for the remediation of tungsten-contaminated soils.

Tizanidine hydrochloride (TZ) is a centrally acting skeletal muscle relaxant used in the management of spasticity. Drug stability under different conditions has been described in the literature, but photolytic degradation rate and degradation products are not known. This study aimed to determine the TZ photolytic degradation kinetics and explore the structures of five degradation products observed after UV-C light exposure for 7 days.

An HPLC method, previously validated, using a Phenyl Zorbax Eclipse XBD Agilent ® column (250 mm x 4.6 mm, 5.0 μm), methanol, and water (50:50, v/v) with 0.5% trimethylamine pH adjusted to 3.5 with acid phosphoric mobile phase, at 0.6 mL/min flow rate, and 25ºC, was applied to drug quantification in the different time intervals. Mass spectrometry (UHPLC-QTOFMS), using a Shim-pack XR-ODS III (50 X 2 mm, 1.6μm), was carried out to determine the structures of degradation products.

Approximately 55.16% of the drug was degraded after 7 days under UV-C light. The photolytic reaction indicated the zero-order kinetics, with rate constant k = 2.48 days-1 and values for t1/2 and t90% of 6.04 and 1.20 days, respectively. Results were evaluated in order to suggest the chemical structures corresponding to respective masses and fragmentations.

Five degradation products, whose m/z values were 236, 268, 184, 186, and 216, were obtained, supporting the understanding of the TZ photostability profile.

Mercury (Hg) is a highly neurotoxic pollutant present in different environmental matrices. Herein, a simple and sensitive assay is proposed for Hg detection in environmental water samples employing polyethylene glycol monododecyl ether (PGME) stabilized silver nanoparticles (PGME-AgNPs).

The prepared PGME-AgNPs were characterized by absorption, scanning electron microscopy (SEM), atomic force microscopy (AFM), dynamic light scattering (DLS), and Zeta potential measurements. The addition of Hg(II) to an aqueous matrix changed the color of the sensor, following a decrease in surface plasmon resonance (SPR) band intensity.

The detected response was proportional to Hg (II) concentrations and the analytical response comprised a change in absorbance versus concentrations from 4.0 to 24 × 10-8 mol L-1 (0.8 – 4.8 µg L-1) and the limit of detection (LOD) was 4.0 nmol L-1 (0.08 µg L-1). Additionally, the sensor was integrated with the RGB color values of a smartphone, enabling its use as a portable sensor for rapid Hg(II) at a concentration level ranging from 6.0 to 24 × 10-8 mol L-1 (1.2 - 4.8 µg L-1). Spectrophotometric and RGB color value-based approaches were applied for the quantification of Hg(II) in real water samples with satisfactory recoveries ranging from 98.5 to 105%.

The proposed colorimetric method with a smart assisted approach was proven a very simple, and quick method, demonstrating practical applicability for on-site Hg screening of aqueous matrices.

The increasing environmental pollution from antibiotics poses a significant threat to public health, and this is a critical issue that requires immediate attention.

In this study, a simple and effective surface modification technique was presented using hyaluronic acid-dopamine conjugate (HA-DA) to impart anti-biofouling properties to basin-concave mesoporous carbon (BCMC). The synthesized materials were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy, nitrogen physisorption, and thermogravimetric analysis (TGA). The optimum adsorption performance of the synthesized materials was investigated via adsorption isotherms and kinetics experiments. Afterward, the obtained particles were used as solid-phase extraction subjects for Norfloxacin (Nor) analysis in wastewater.

After being quantified by high-performance liquid chromatography (SPE-HPLC), the synthesized BCMC@HA-DA demonstrated an impressive binding capacity of 14.80 mg/g for Nor. Following six adsorption-desorption cycles, the adsorption revercory remained at 81.65%.

The prepared BCMC@HA-DA could successfully be concentrated Nor from wastewater, indicating significant potential for addressing environmental biofouling issues.

This case-control study compared the concentrations of coenzyme Q10 in plasma and various trace elements from serum isolated from a patient with oral cancer to those of healthy people.

Oral cancer is a severe and progressive disease related to metabolic disorders and oxidative stress challenges. Impaired in CoQ10, an essential component of the mitochondrial electron transport chain antioxidant. CoQ10, a major scavenger of free radicals, protects mitochondria against oxidative stress. Trace elements, such as Na⁺, Fe^2+, Zn, and Ca^2+, are also crucial regarding physiological functions and normal metabolic pathways, including cancer hallmarks.

The study aimed to assess CoQ10 and trace metals in patients with oral cancer at various stages and compare them with healthy subjects. The current study deals with metabolic alterations that occur as oral cancer grows to enhance knowledge and potential therapeutic intervention paths.

Analysis of CoQ10 and trace element: HPLC-DAD Metal concentrations in serum were measured using ICP-OES). 55 oral cancer patients and 30 healthy individuals were recruited for blood collection. The patients were diagnosed as T1N1, T2N2 PT3 N1M8, and T4N. Study duration 2 months. Which includes patients' sex, age, habits, diet, physical characteristics, race, habits, and chronic illness.

As cancer stages increased, CoQ10 levels continuously decreased from 0.5-1.26 mg/L from stage I to 0.6-2.8 mg/L to stage IV. Eight different trace elements, Na⁺, Fe²⁺, Zn^+, and Ca²⁺, have levels across different stages of cancer with no discernible change. In healthy individuals, the CoQ10 level changed from 1.43 to 1.67 mg/L, showing age decline.

This study is the first to report a statistically significant reduction in CoQ10 levels related to the stages of oral cancer. In contrast, trace metal levels were kept almost constant. The findings conclude that the observed CoQ10-associated defects or deficiencies in oral cancer patients help to explain a potential cause of metabolic changes relevant to carcinogenesis. These insights are probably potential therapeutic targets for the manipulation of CoQ10 levels and support from supplements retention/balance essential metals, such as cancer care.

Crab hemolymph are rich in medicinally important secondary metabolites.

The objective of this study was to isolate, identify, and establish the crab hemolymph-derived secondary metabolites for the antifungal activity.

Several brachyuran crabs were investigated against 10 pathogenic strains. The disc diffusion method was used to investigate hemolymph extracts to identify potential brachyuran crabs showing antifungal activity. The moderately purified hemolymph was taken for RP-HPLC using a C-18 column. The obtained GC-MS-NIST formula/compound details were used to unveil the possible structures of obtained compounds. Individual compounds were confirmed by comparing the obtained structures with 1H NMR & 13C NMR results. The isolated Sparsomycin was subjected to a molecular docking Crystal Structure of Fungal RNA Kinase (PDB ID: 5U32).

Notably, most of the crab species in this study exhibited activity against various strains of fungi. The current findings demonstrated that the hemolymph of the crab Dromia dehaani exhibits broad-spectrum activity against pathogenic fungi. The D. dehaani showed the uppermost antimicrobial activity, and the most potent extracts obtained from the sponge crab, D. dehaani, displayed activity against several fungal organisms that included Candida albicans and Aspergillus niger. D. dehaani was selected for detailed investigations as the hemolymph of D. dehaani has the potential to be developed as an anti-microbial agent to treat infections.

The compounds isolated, identified, and established as antifungal agents could be the future drugs for restricting major fungal infections.

Thalassemia syndromes are heterogeneous groups of inherited anemia. Managing these conditions often requires regular blood transfusions, which can lead to complications, such as iron overload and bone disorders. This study aimed to examine the biochemical markers of bone turnover in thalassemia patients and investigate their associations in the Iraqi cohort.

The study involved 45 thalassemia patients and 45 healthy control subjects. Fibroblast growth factor 23 (FGF-23), phosphorus, vitamin D, vitamin K, matrix Gla protein (MGP), and parathyroid hormone (PTH) were measured by ELISA kit, and the level of calcium ion was determined by atomic absorption spectrometry technique.

The results demonstrated that the levels of FGF-23 and phosphorus were considerably higher in patients with thalassemia than in control (p=0.0001**). Conversely, the levels of vitamin D (p=0.005**), vitamin K (p=0.0002**), MGP (p=0.0003**), and PTH (p=0.0001**) were significantly lower in thalassemia patients compared to control subjects. Furthermore, no significant difference in calcium levels between the two groups (p-value = 0.465) was observed. The association of bone biochemical markers demonstrated that FGF-23 has a positive significant correlation with phosphorous and is inversely correlated with vitamin D, PTH, vitamin K, and MGP. Moreover, PTH has a positive significant correlation with vitamin D, vitamin K, and MGP. However, it has a significant negative correlation with PTH and phosphorous.

These findings show that patients with thalassemia display biochemical markers associated with bone and cardiovascular disorders, indicating the need for specialized medical treatments for this patient population.