Journal of The Chinese Chemical Society最新文献

{"title":"Review of plant exposure analysis and monitoring methods for chemical warfare agents","authors":"Gang Qu,&nbsp;Ruiqian Zhang,&nbsp;Bo Chen,&nbsp;Zhongfang Xing,&nbsp;Yuxin Zhao,&nbsp;Luyue Jin,&nbsp;Yang Yang,&nbsp;Shilei Liu","doi":"10.1002/jccs.70018","DOIUrl":"https://doi.org/10.1002/jccs.70018","url":null,"abstract":"<p>The Organization for the Prohibition of Chemical Weapons (OPCW) enforces strict regulations on the production, storage, and use of chemical warfare agents (CWAs). However, in recent decades, terrorist incidents involving the use of CWAs have remained frequent, posing a persistent and serious threat to global security. Plants have emerged as a promising medium for detecting CWAs exposure or toxic chemical leaks due to their wide availability, straightforward sample preparation, and the absence of ethical concerns associated with animal testing. When plants are exposed to CWAs or toxic chemicals, various components within their tissues can react with these agents, generating specific biomarkers of exposure; the detection of these biomarkers enables accurate traceability of CWAs exposure. Furthermore, when plants are subjected to stress from external toxic substances, their phenotypic characteristics undergo significant changes. These changes can be non-destructively analyzed using hyperspectral imaging (HSI) technology, offering rapid monitoring and early warning for laboratory analysis of chemical exposure or toxic chemical leaks. This article presents a comprehensive review of the detection of metabolites and adducts produced in plants exposed to sulfur mustards, nitrogen mustards, sarin (GB), soman (GD), VX, Russian VX (RVX), and chlorine, as well as the monitoring of plant phenotypic changes using HSI technology over the past decade. The review aims to inspire further discoveries of novel plant biomarkers and inform research related to plant exposure to CWAs.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"595-610"},"PeriodicalIF":1.6,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deep learning in vibrational spectroscopy: Benefits, limitations, and recent progress","authors":"Yalu Cai,&nbsp;Yuduan Lin,&nbsp;Honghao Cai,&nbsp;Hui Ni","doi":"10.1002/jccs.70031","DOIUrl":"https://doi.org/10.1002/jccs.70031","url":null,"abstract":"<p>Vibrational spectroscopy is a cornerstone in molecular analysis, offering detailed insights into chemical compositions and dynamics. Recent years have witnessed a paradigm shift with the integration of deep learning, which excels in automatically extracting intricate patterns from raw spectral data, bypassing traditional preprocessing steps. This synergy has significantly enhanced the precision and speed of applications ranging from material science to biomedical diagnostics. This review comprehensively explores the transformative impact of deep learning on vibrational spectroscopy modeling, emphasizing its superiority over traditional machine learning approaches. However, the interplay between vibrational spectroscopy and deep learning still presents significant challenges, including the demand for massive labeled datasets, the risk of overfitting, particularly with limited samples, and the inherently black-box nature of deep learning models. To address these challenges, this review highlights recent breakthroughs that leverage the unique synergy between the two fields. For instance, transfer learning enables knowledge transfer across spectral domains, mitigating the need for extensive labeled data. Generative adversarial networks synthetically expand datasets by capturing the complex patterns inherent in vibrational spectra. Physics-informed neural networks integrate spectroscopic principles directly into model architectures, bridging the gap between physical insights and data-driven approaches. Additionally, enhancing model interpretability through techniques like attention mechanisms and saliency mapping is critical for trustworthy deployment, especially in high-stakes applications where domain-specific insights from vibrational spectroscopy can guide and validate model predictions. This review not only encapsulates these advancements but also distills best practices for model development, emphasizing experimental design tailored to spectral data, hyperparameter tuning for robustness, and validation protocols that ensure reliability in cheminformatics. This review also provides an overview of the latest research and applications in vibrational spectroscopy over the past 2 years and offers insights into future directions for spectroscopic modeling in the face of big data challenges.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"611-626"},"PeriodicalIF":1.6,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-entropy oxides and alloys as emerging multifunctional nano-sized materials for photocatalytic degradation of organic pollutants","authors":"Stephen Sunday Emmanuel,&nbsp;Ademidun Adeola Adesibikan,&nbsp;Emmanuel Oladeji Oyetola,&nbsp;Ebenezer Temiloluwa Abimbola,&nbsp;Kabir O. Otun,&nbsp;Oluwaseyi D. Saliu","doi":"10.1002/jccs.70027","DOIUrl":"https://doi.org/10.1002/jccs.70027","url":null,"abstract":"<p>High-entropy materials (HEMs) including oxide versions like (CeGdHfPrZr)O₂ are emerging multifunctional materials with alluring properties and versatile applications across various fields, including environmental science. This review aims to pragmatically present a critical analysis of the latest findings on the photocatalytic application of HEMs for the degradation of different harmful organic pollutants in aqueous media. Notably, with over 70% photocatalytic degradation efficiency in the majority of published research, it can be inferred that HEMs are revolutionary in pollutant remediation. Furthermore, it was shown that spent HEMs may be readily recycled and retain over 70% efficiency while maintaining the original structural integrity for up to 2–20 cycles. Our analysis suggests that the synergy between the multi-metallic components that make up the HEMs, higher oxygen vacancies (OV), and lower e−/h⁺ recombination may be the reason for the exceptional efficiency and cyclic stability. Additionally, the study of the effect of co-existing ions demonstrated the great potential of HEMs for practical applications. Also, the electron trapping/radical-scavenging studies revealed that •O₂⁻ (which can facilitate demethylation/de-ethylation) is the biggest player in the photocatalytic degradation of various organic pollutants using HEMs, followed by •OH radicals and then h⁺.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"573-594"},"PeriodicalIF":1.6,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A fluorescent aptasensor based on MoSe2 nanosheets and exonuclease III-assisted signal amplification for sensitive detection of ZEN","authors":"Jiayi Sun,&nbsp;Zhiguang Suo,&nbsp;Wenjie Ren,&nbsp;Yiwei Xu,&nbsp;Min Wei,&nbsp;Huali Jin,&nbsp;Baoshan He,&nbsp;Renyong Zhao","doi":"10.1002/jccs.70029","DOIUrl":"https://doi.org/10.1002/jccs.70029","url":null,"abstract":"<p>Current detection methods for trace mycotoxins in the environment suffer from false negatives, false positives, or low accuracy. Therefore, it is important to establish a sensitive and efficient mycotoxin detection method for food safety. In this study, a novel fluorescent aptamer sensor is proposed by interacting layered MoSe₂ nanosheets (MoSe₂ NSs) with a zearalenone (ZEN) aptamer-functionalised FAM probe (Apt-FAM) that specifically binds to ZEN. The proximity of the fluorescent moiety FAM to MoSe₂ NSs resulted in fluorescence quenching. With the presence of ZEN, Apt-FAM can specifically bind ZEN. Using ribonucleic acid exonuclease III (Exo III) as an auxiliary signal amplification and triggering surface desorption of MoSe₂ NSs allows fluorescence signals to be recovered. Under optimal conditions, the sensor had a detection range of 0.05–100 ng/mL. The limit of detection (LOD) for ZEN in the range of 0.05–1 ng/mL was 6.4 pg/mL and the LOD for ZEN in the range of 5–100 ng/mL was 4.4 pg/mL. Furthermore, the aptasensor successfully measured ZEN levels in commercially bought corn and beer with satisfactory results.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"712-720"},"PeriodicalIF":1.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Substituted 1,3,4-oxadiazole coupled 1,2,3-triazole derivatives as antiproliferative agents: Design, synthesis, biological evaluation and in silico studies","authors":"Sreenivas Gandamalla,&nbsp;Satyanarayana Mavurapu,&nbsp;Kalyani Sambaru,&nbsp;Tejeswara Rao Allaka","doi":"10.1002/jccs.70025","DOIUrl":"https://doi.org/10.1002/jccs.70025","url":null,"abstract":"<p>A novel class of substituted 1,3,4-oxadiazole coupled 1,2,3-triazole analogues were prepared and evaluated for their epidermal growth factor receptor (EGFR) inhibitory profiles and antiproliferative activities. The confirmation of the structures of the synthesized compounds was done using spectroscopic techniques. Using the MTT assay, the in vitro cytotoxicity was investigated against three human cancer cell lines, MDA-MB-468, HepG-2, and A549. Compound <b>8a</b> had the highest anticancer activity against all cancer cell lines, with an IC₅₀ range of 1.02 ± 0.56–3.67 ± 0.07 μM. The EGFR inhibition of the most active compounds, <b>8a</b>, <b>8b</b>, <b>8d</b>, <b>8f</b>, and <b>8h</b> was further assessed. In contrast to Erlotinib (IC₅₀ = 0.19 ± 0.07 μM), compounds <b>8b</b> and <b>8h</b>, demonstrated IC₅₀ values of 0.54 ± 0.18 and 0.33 ± 0.06 μM, respectively. Binding interactions showed that the synthesized compounds were involved in inhibiting the growth of cancer by blocking the EGFR enzyme (PDB:3W2Q). The DFT/B3LYP method functionalized with a 6–31 g(d, p) basis set was employed to calculate quantum parameters, MEP analysis, HOMO, and LUMO. Compounds <b>8b</b>, <b>8g</b>, and <b>8h</b> have displayed good in silico ADMET properties. Compounds <b>8b</b>, <b>8g</b>, <b>8h</b>, and <b>8j</b> displayed good drug-likeness scores (1.02, 1.09, 0.60, and 0.75) and none of the compounds can cross the blood–brain barrier because they are all outside the boiled egg yolk.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"721-738"},"PeriodicalIF":1.6,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of dysprosium substitution on the properties of cobalt-zinc ferrite nanoparticles: Structural, magnetic, and dielectric perspectives","authors":"Saba Yousuf,&nbsp;Misbah Mirza,&nbsp;Nazia Yasmin,&nbsp;khamael M. Abualnaja,&nbsp;Muhammad Safdar","doi":"10.1002/jccs.70017","DOIUrl":"https://doi.org/10.1002/jccs.70017","url":null,"abstract":"<p>A hydrothermal synthesis approach was employed to fabricate Ni₀.₂₅Co₀.₅Zn₀.₂₅Dy<i>ₓ</i>Fe₂O₄ nanoparticles with Dy substitution levels of <i>x</i> = 0.000, 0.025, 0.050, 0.075, and 0.100. X-ray diffraction analysis confirmed a single-phase spinel structure, with average crystallite sizes decreasing from 32.98 nm in the undoped sample to 18.30 nm at the highest Dy content and a concomitant increase in interplanar spacing (<i>d</i>₍₃₁₁₎) from 0.2526 to 0.2554 nm. Specific surface area values rose from 36.38 to 65.56 m² g⁻¹. Williamson–Hall analysis estimated a crystallite size of approximately 12.81 nm and a microstrain of −0.00303, indicating lattice distortion due to Dy incorporation. Fourier-transform infrared spectroscopy revealed characteristic metal-oxygen stretching bands at ~588 cm⁻¹ (tetrahedral) and ~458 cm⁻¹ (octahedral), with slight shifts upon Dy doping. Magnetic measurements demonstrated superparamagnetic behavior with saturation magnetization values ranging from 34.7 to 40.8 emu g⁻¹, while dielectric analysis showed frequency-dependent permittivity, highlighting the potential of these materials for energy storage and magnetic applications.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"677-692"},"PeriodicalIF":1.6,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the N2/H2O/CO2 reactions mechanism in extreme conditions using reactive molecular dynamic simulations","authors":"Aibin Wang,&nbsp;Simin Zhu,&nbsp;Xinyu Cao,&nbsp;Yong Li,&nbsp;Yinghui Li","doi":"10.1002/jccs.70013","DOIUrl":"https://doi.org/10.1002/jccs.70013","url":null,"abstract":"<p>In order to gain an atomistic-level understanding of the ternary mixtures of detonation gas molecular N₂, H₂O, and CO₂ under high temperatures and pressures, the reactive molecular dynamics simulation has been implemented with the help of the ReaxFF reaction force field. Results show that the ternary system will occur phase separation at low temperature under the same pressure by equations of state (EOS). The lower the external temperature under the same pressure or the higher the pressure under the same temperature is, the easier the carbon clusters exist.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"627-639"},"PeriodicalIF":1.6,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative laser-scanning lateral flow immunoassay of luteinizing hormone with a handheld analyzer","authors":"Yi-Xiu Tang,&nbsp;Yuen Yung Hui,&nbsp;An-Jie Liu,&nbsp;Wesley W.-W. Hsiao,&nbsp;Huan-Cheng Chang","doi":"10.1002/jccs.70024","DOIUrl":"https://doi.org/10.1002/jccs.70024","url":null,"abstract":"<p>Lateral flow immunoassay (LFIA) is a promising analytical tool for the rapid and sensitive diagnostics of health conditions and diseases. However, conventional LFIA generally provides only qualitative and semi-quantitative results. This report introduces a novel technique known as laser-scanning LFIA, along with a prototype handheld analyzer known as the quantitative mobile immunoanalyzer (QMIA), to enhance its quantitative capability and practicality. The method employs a stepper motor to move a green laser beam across the test strip, while two photodiodes detect the light scattered from the nitrocellulose membrane. By using control line intensities as internal standards, we validated the assays with luteinizing hormone (LH) test strips, which have a cut-off value of 25 mIU/mL. The validation demonstrated less than 20% variability at LH concentrations above 1 mIU/mL. The utility of the assays was further showcased through daily monitoring of urinary LH levels in male and female volunteers over the course of a month. The QMIA reader is compact, reliable, and user-friendly, offering distinct advantages over existing devices for at-home and point-of-care testing.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"693-701"},"PeriodicalIF":1.6,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico insights into dual COX inhibition by fluoro-substituted indole derivative using DFT, molecular docking, and MD simulation studies","authors":"Mamta Pal,&nbsp;Raj Shukla,&nbsp;Anushree Maurya,&nbsp;Zohra Siddiqui,&nbsp;Ruchi Srivastava,&nbsp;Shilendra K. Pathak,&nbsp;Vikas K. Shukla,&nbsp;Onkar Prasad,&nbsp;Leena Sinha","doi":"10.1002/jccs.70020","DOIUrl":"https://doi.org/10.1002/jccs.70020","url":null,"abstract":"<p>The present study investigates the molecular structure, vibrational frequencies, electronic properties, and pharmacological potential of ethyl 6-fluoro-1H-indole-2-carboxylate (EFI2C) using a combined experimental and theoretical approach. EFI2C was analyzed as a potential cyclooxygenase (COX) inhibitor with a focus on the co-inhibition of COX-1 and COX-2 enzymes to reduce adverse effects associated with conventional NSAIDs. Molecular docking revealed that EFI2C forms polar hydrogen bonds and hydrophobic interactions with COX-1 (PDBs 3KK6 and 3N8Y) and COX-2 (PDBs 1CX2 and 4 M11), indicating strong binding affinities. The lowest-energy conformer of EFI2C, obtained through potential energy scanning, was re-optimized using a higher basis set. An excellent agreement between experimental and theoretical vibrational modes has been obtained. Intermolecular hydrogen bonding interactions were characterized using QTAIM and NBO methodologies. Pharmacokinetic analysis revealed a bioavailability score of 0.55, indicating efficient absorption into the bloodstream. Molecular dynamics simulations of the 3N8Y-EFI2C and 1CX2-EFI2C complexes for 100 ns confirmed the dynamic stability of the ligand within receptor binding sites. The dual action of EFI2C on COX-1 and COX-2 suggests its potential to retain the anti-inflammatory efficacy of NSAIDs while minimizing gastrointestinal and cardiovascular side effects. This study positions EFI2C as a promising lead compound for the development of safer, more effective nonsteroidal anti-inflammatory drugs.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"653-676"},"PeriodicalIF":1.6,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrating synthesis, enzyme inhibition and in silico studies: Carbamoyl luteolin derivatives targeting Alzheimer's disease","authors":"The-Huan Tran,&nbsp;Thi-My-Hanh Nguyen,&nbsp;Thi-Cam-Nhung Cao,&nbsp;Thai-Son Tran,&nbsp;Thanh-Tan Mai,&nbsp;Thanh-Dao Tran","doi":"10.1002/jccs.70026","DOIUrl":"https://doi.org/10.1002/jccs.70026","url":null,"abstract":"<p>Alzheimer's disease is one of the most common neurodegenerative disorders, where acetylcholinesterase (AChE) and monoacylglycerol lipase (MAGL) play critical roles in its pathophysiology. In this study, six carbamoyl luteolin derivatives were synthesized from luteolin via reactions with carbamoyl chloride reagents, achieving yields ranging from 41% to 64%. The structures of these derivatives were characterized using UV, HRMS, ¹H-NMR, and ¹³C-NMR spectroscopy. Biological evaluation demonstrated that derivatives L1 (IC₅₀ = 42.0 μM for AChE, 58.0 μM for MAGL) and L3 (IC₅₀ = 114.2 μM for AChE, 34.9 μM for MAGL) exhibited significantly enhanced inhibitory activities compared with luteolin. Computational studies, including molecular docking and molecular dynamics simulations, validated the strong binding affinities and stable interactions of L1 and L3 with the enzymes' active sites. These findings suggest that modifying luteolin with carbamate groups can improve enzymatic inhibitory activity, providing a foundation for developing flavone-based derivatives as potential therapeutic candidates for Alzheimer's disease.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 6","pages":"739-750"},"PeriodicalIF":1.6,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}