化学最新文献

{"title":"Flipping the lab with AI support: a scalable model to address the theory-practice gap in analytical chemistry education.","authors":"Paulo R M Correia, Ian M Kinchin, Thiago R L C Paixão, David T Harvey","doi":"10.1007/s00216-025-05961-6","DOIUrl":"10.1007/s00216-025-05961-6","url":null,"abstract":"","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4283-4290"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the chemical stability of peptidomimetic therapeutics using high-resolution mass spectrometry: a study of terlipressin and its degradation products.","authors":"Ashwini Chawathe, Nitish Sharma","doi":"10.1007/s00216-025-05944-7","DOIUrl":"10.1007/s00216-025-05944-7","url":null,"abstract":"<p><p>Terlipressin, a synthetic 12-amino acid peptidomimetic of vasopressin, is a critical therapeutic agent for hepatorenal syndrome and oesophageal variceal hemorrhage. The inherent susceptibility of therapeutic peptides to hydrolytic and oxidative degradation necessitates thorough stability profiling. Conformational changes in the peptide, arising from hydrolysis and oxidative degradation, can hinder effective target binding and thereby diminish its capacity to elicit intended downstream effects, leading to reduced efficacy. For synthetic peptides, the most relevant stability testing principles are derived from the parent International Council for Harmonisation (ICH) stability testing guidelines Q1A(R2) and Q5C [1,2]. This study investigated the intrinsic degradation pathways of terlipressin under systematically varied stress conditions, including acidic, basic, neutral, and oxidative (H₂O₂) exposure at room temperature. Terlipressin exhibited sensitivity across all tested conditions, yielding a total of eleven distinct degradation products (DPs). To facilitate the separation of these DPs, a gradient reversed-phase high-performance liquid chromatography (RP-HPLC) method was developed utilizing an XSelect® CSH™ C18 (130 Å, 2.5 µm, 4.6 × 150 mm) column. The analytical assay method was validated according to ICH Q2(R1) guidelines. The intramolecular disulfide linkage between two cysteine residues presented a challenge for DP characterization. To address this, a chemical reduction strategy employing dithiothreitol (DTT) was integrated with ultra-high performance liquid chromatography-high resolution tandem mass spectrometry (UHPLC-HRMS/MS). This approach enabled the successful elucidation of the eleven DPs, revealing modifications such as truncation, deamidation, acetylation, and oxidation. The characterized fragmentation patterns and identified degradation products provide fundamental insights into the stability behavior of disulfide-containing therapeutic peptides, directly contributing to rational formulation design and development.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4311-4329"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of a silver nanoparticle SERS aptamer-based sensor and its specific recognition of diazinon.","authors":"Xiaoying Yang, Qian Liu, Longhui Luo, Wei Tian, Chao Kang, Wanliang Yang, Tianxiang Li, Dongmei Chen, Xiufang Yan","doi":"10.1007/s00216-025-05956-3","DOIUrl":"10.1007/s00216-025-05956-3","url":null,"abstract":"<p><p>A novel biosensing strategy based on the synergy of aptamer molecular recognition and surface-enhanced Raman spectroscopy (SERS) has been developed to address the growing problem of groundwater and soil contamination by the organophosphorus pesticide diazinon (DZN). By combining a high-affinity aptamer with a plasmonic resonance-enhanced substrate, a SERS biosensing interface with single-molecule detection capability was successfully constructed, and the electrochemical surface-enhanced Raman spectroscopy (EC-SERS) method using AgNPs-modified screen-printed electrodes (SPEs) was also used for sensitive detection of DZN. The results showed that the constructed SERS aptamer sensor was able to specifically identify diazinon in the system where multiple interfering pesticides coexisted, and the detection limit of the sensor for diazinon was up to 5.33 × 10^-10 M. The intensity of the characteristic peaks (602 cm^-1) showed a good linear response with the concentration of DZN, which demonstrated very high detection sensitivity and specific identification function. The proposed EC-SERS method significantly improves the SERS signals of pesticides by potentiometrically modulating the plasmonic resonance coupling effect at the interface of AgNPs-modified electrodes, inducing an orientationally regularised arrangement of DZN molecules. The SERS aptasensor was used to detect diazinon in wastewater and subsurface soil with good recoveries (83.20%-117.78%), which were in good agreement with the results obtained by high-performance liquid chromatography. The results demonstrated that the SERS aptasensor has good sensitivity, stability, simplicity of operation, and specific identification, which provides a solution with ultra-sensitive response, rapid analysis, and strong anti-interference for the detection of trace pesticide.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4407-4418"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144324087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Chemometrics for the Discrimination of Animal Hair Fibers for the Textile Sector.","authors":"Christoforos Chrimatopoulos, Maria Laura Tummino, Eleftherios Iliadis, Cinzia Tonetti, Vasilios Sakkas","doi":"10.1177/00037028241292372","DOIUrl":"10.1177/00037028241292372","url":null,"abstract":"<p><p>Analyzing the composition of animal hair fibers in textiles is crucial for ensuring the quality of yarns and fabrics made from animal hair. Among others, Fourier transform infrared (FT-IR) spectroscopy is a technique that identifies vibrations associated with chemical bonds, including those found in amino acid groups. Cashmere, mohair, yak, camel, alpaca, vicuña, llama, and sheep hair fibers were analyzed via attenuated total reflection FT-IR (ATR FT-IR) spectroscopy and scanning electron microscopy techniques aiming at the discrimination among them to identify possible commercial frauds. ATR FT-IR, being a novel approach, was coupled with chemometric tools (partial least squares discriminant analysis, PLS-DA), building classification/prediction models, which were cross-validated. PLS-DA models provided an excellent differentiation among animal hair of both camelids and eight animal species. In addition, the combination of ATR FT-IR and PLS-DA was used to discriminate the cashmere hair from different origins (Afghanistan, Australia, China, Iran, and Mongolia). The model showed very good discrimination ability (accuracy 87%), with variance expression of 94.88% and mean squared error of cross-validation of 0.1525.</p>","PeriodicalId":8253,"journal":{"name":"Applied Spectroscopy","volume":" ","pages":"1173-1184"},"PeriodicalIF":2.2,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142602886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational screening of umami tastants using deep learning.","authors":"Prantar Dutta, Kishore Gajula, Nitu Verma, Deepak Jain, Rakesh Gupta, Beena Rai","doi":"10.1007/s11030-024-11006-4","DOIUrl":"10.1007/s11030-024-11006-4","url":null,"abstract":"<p><p>Umami, a fundamental human taste modality, refers to the savory flavors in meats and broths, often associated with monosodium glutamate and protein richness. With limited knowledge of umami molecules, the food industry seeks efficient approaches for identifying novel tastants. In this study, we have devised a virtual screening pipeline for identifying highly potent umami tastants from large molecular databases. We curated the most extensive classification dataset containing 439 umami and 428 non-umami molecules and trained a transformer-based architecture to differentiate between the two classes, achieving 93% accuracy. Additionally, we built a neural network model for predicting the potency of umami compounds, the first effort of its kind. The classification and potency prediction models were combined with similarity analysis and toxicity screening to build an end-to-end virtual framework for the rational discovery of novel tastants. We applied this framework to the FooDB database containing around 70,000 molecules as an illustrative use case for screening potent umami compounds. The screened molecules were validated using molecular docking with the umami taste receptor. This study demonstrates the potential of data-driven methods in discovering new tastants from structural and chemical features of molecules and proposes an efficient implementation for industrial applications.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":"2979-2993"},"PeriodicalIF":3.9,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.","authors":"Anantha Krishnan Dhanabalan, Velmurugan Devadasan, Jebiti Haribabu, Gunasekaran Krishnasamy","doi":"10.1007/s11030-024-10997-4","DOIUrl":"10.1007/s11030-024-10997-4","url":null,"abstract":"<p><p>Sphingosine kinases (SphKs) are a group of important enzymes that circulate at low micromolar concentrations in mammals and have received considerable attention due to the roles they play in a broad array of biological processes including apoptosis, mutagenesis, lymphocyte migration, radio- and chemo-sensitization, and angiogenesis. In the present study, we constructed three classification models by four machine learning (ML) algorithms including naive bayes (NB), support vector machine (SVM), logistic regression, and random forest from 395 compounds. The generated ML models were validated by fivefold cross validation. Five different scaffold hit fragments resulted from SVM model-based virtual screening and docking results indicate that all the five fragments exhibit common hydrogen bond interaction a catalytic residue of SphK1. Further, molecular dynamics (MD) simulations and binding free energy calculation had been carried out with the identified five fragment leads and three cocrystal inhibitors. The best 15 fragments were selected. Molecular dynamics (MD) simulations showed that among these compounds, 7 compounds have favorable binding energy compared with cocrystal inhibitors. Hence, the study showed that the present lead fragments could act as potential inhibitors against therapeutic target of cancers and neurodegenerative disorders.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":"2945-2977"},"PeriodicalIF":3.9,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Drug repurposing to identify potential FDA-approved drugs targeting three main angiogenesis receptors through a deep learning framework.","authors":"Mohammadreza Torabi, Soroush Sardari, Alejandro Rodríguez-Martínez, Nooshin Arabi, Horacio Pérez-Sánchez, Fahimeh Ghasemi","doi":"10.1007/s11030-025-11214-6","DOIUrl":"10.1007/s11030-025-11214-6","url":null,"abstract":"<p><p>Tumor cell survival depends on the presence of oxygen and nutrients provided by existing blood vessels, particularly when cancer is in its early stage. Along with tumor growth in the vicinity of blood vessels, malignant cells require more nutrients; hence, capillary sprouting occurs from parental vessels, a process known as angiogenesis. Although multiple cellular pathways have been identified, controlling them with one single biomolecule as a multi-target inhibitor could be an attractive strategy for reducing medication side effects. Three critical pathways in angiogenesis have been identified, which are activated by the vascular endothelial growth factor receptor (VEGFR), fibroblast growth factor receptor (FGFR), and epidermal growth factor receptor (EGFR). This study aimed to develop a methodology to discover multi-target inhibitors among over 2000 FDA-approved drugs. Hence, a novel ensemble approach was employed, comprising classification and regression models. First, three different deep autoencoder classifications were generated for each target individually. The top 100 trained models were selected for the high-throughput virtual screening step. After that, all identified molecules with a probability of more than 0.9 in more than 70% of the models were removed to ensure accurate consideration in the regression step. Since the ultimate aim of virtual screening is to discover molecules with the highest success rate in the pharmaceutical industry, various aspects of the molecules in different assays were considered by integrating ten different regression models. In conclusion, this paper contributes to pharmaceutical sciences by introducing eleven diverse scaffolds and eight approved drugs that can potentially be used as inhibitors of angiogenesis receptors, including VEGFR, FGFR, and EGFR. Considering three target receptors simultaneously is another central concept and contribution used. This concept could increase the chance of success, while reducing the possibility of resistance to these agents.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":"3637-3659"},"PeriodicalIF":3.9,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144141085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Long-Term Results of a Multimodal Treatment Regimen in Patients With Auricular Keloids.","authors":"Daniel Häussler, Stefanie Hüttemann, Jörn Brom, Nicole Rotter, Haneen Sadick","doi":"10.1177/01455613221133202","DOIUrl":"10.1177/01455613221133202","url":null,"abstract":"<p><p><b>Objectives:</b> The treatment of auricular keloids is challenging, as they tend to recur; further, the treatment may impact quality of life and implies cosmetic and functional impairment for each patient. There is no standardized therapeutic concept established, and the literature is lacking long-term results of available treatment modalities. <b>Methods:</b> Patients suffering from auricular keloids were included in the study. All patients had undergone surgical resection, intralesional injection of triamcinolone acetonide (TAC), and the application of an individual pressure splint. Quality of life (QoL) was assessed using the keloid intervention benefit inventory 21 (KIBI-21). Further analysis was carried out for patients without (group 1) and with (group 2) recurrence of the keloid. <b>Results:</b> In total, 50 keloids with a mean follow-up period of 59 months (range 6-137 months) could be analyzed. In nine cases (18%), a keloid recurrence was found during the observation period. The assessment of QoL differed significantly between study groups at <i>P</i> = 0.04, as well as for the subcategories General Health (GH) and Physical Health (PH). No differences were found for the categories Social Impact (SI) and Self-Esteem (SE). <b>Conclusions:</b> The multimodal subsequent treatment regimen consisting of surgical resection, intralesional TAC injection, and the application of an individual magnetic pressure splint shows good results concerning long-term recurrence rates. The treatment method shows positive effects on the QoL, especially in the measured categories GH and PH.</p>","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":" ","pages":"486-492"},"PeriodicalIF":16.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40446319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a reference material for simultaneous quantitative determination of multiple veterinary drug residues.","authors":"Cheng Ma, Chengping Wu, Yunhua Gao, Lianhua Dong, Jiayi Yang, Hailan Chen","doi":"10.1007/s00216-025-05952-7","DOIUrl":"10.1007/s00216-025-05952-7","url":null,"abstract":"<p><p>Excessive use of multiple veterinary drugs can lead to the accumulation of residues in food derived from animals, thereby posing potential risks to human health and the environment. Accurate quantification of residues from multiple veterinary drugs is essential for ensuring effective monitoring and regulatory compliance. In this study, a robust high-performance liquid chromatography coupled with diode array detection (HPLC-DAD) method was developed for the simultaneous determination of six veterinary drug residues, including florfenicol (FF), thiamphenicol (TAP), difloxacin (DIF), sulfadimidine (SDM), trimethoprim (TMP), and fenvalerate (FEN). This method was subsequently applied to quantify the multiple veterinary reference material (MVRM). Using the MVRM with assigned values, the varying performance of pre-treatment methods for multiple veterinary drugs in meat samples was evaluated, which may result in differing quantitative outcomes. The application of MVRM is helpful for ensuring food safety and safeguarding human health.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4373-4382"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coulometric titration of sulfanilamide as a standard for diazotization titration and nitrite determination.","authors":"Toshiaki Asakai","doi":"10.1007/s00216-025-05971-4","DOIUrl":"10.1007/s00216-025-05971-4","url":null,"abstract":"<p><p>Sulfanilamide and nitrite have been standardized to each other by diazotization titration; however, no literature was found on determination methods for either material on an absolute basis. In the present study, coulometric titration with electrogenerated bromine was first used to determine sulfanilamide. Coulometric titration provides absolute assays of the amount of substances, based on Faraday's laws of electrolysis, and also has a high degree of accuracy compared to other instrumental methods. Nitrite was assayed by diazotization titration based on the coulometrically determined sulfanilamide. This idea provides a new methodology for the absolute determination of the purity of basic chemicals whose purity could previously only be assessed in relative terms.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4291-4298"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144332151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}