Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第10页

A Ratiometric genetically encoded fluorescent probe for ultrasensitive and self-calibrated detection of Hg2+ 一种用于超灵敏和自校准检测Hg2的比率遗传编码荧光探针。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-15 Epub Date: 2026-01-21 DOI: 10.1016/j.saa.2026.127502

Dan Wang , Zixin Wu , Tianyu Song , Qunfang Li , Cuiling Zeng , You Wang , Xiaosu Fan , Pengyun Liang

{"title":"A Ratiometric genetically encoded fluorescent probe for ultrasensitive and self-calibrated detection of Hg2+","authors":"Dan Wang , Zixin Wu , Tianyu Song , Qunfang Li , Cuiling Zeng , You Wang , Xiaosu Fan , Pengyun Liang","doi":"10.1016/j.saa.2026.127502","DOIUrl":"10.1016/j.saa.2026.127502","url":null,"abstract":"<div><div>Mercury ion (Hg<sup>2+</sup>) pollution poses severe environmental and health risks, necessitating the development of highly sensitive and reliable detection methods. Although ratiometric and genetically encoded fluorescent probes each offer distinct advantages, their integration for Hg<sup>2+</sup> sensing remains largely unexplored. Herein, we report the rational design of a novel ratiometric genetically encoded fluorescent probe through the fusion of a circularly permuted green fluorescent protein (cpEGFP), a mercury-binding domain (MerBD), and a large Stokes shift reference fluorescent protein (LSSmOrange). This probe enables self-calibrated Hg<sup>2+</sup> quantification by measuring the fluorescence intensity ratio of the response channel (F<sub>512</sub>) to the stable reference channel (F<sub>572</sub>), which effectively minimizes interferences from probe concentration, environmental fluctuations, and instrumental variations. The probe exhibits an ultra-high affinity for Hg<sup>2+</sup> (apparent K<sub>d</sub>' = 2.71 × 10<sup>−13</sup> M) and a detection limit of 4 nM, alongside long-term stability and high selectivity against most common metal ions. Competitive titration, circular dichroism, and fluorescence lifetime analyses reveal that the probe operates through a cooperative conformational-change mechanism, which translates picomolar-level binding into a nanomolar-level fluorescence response. This work not only addresses a critical gap in ratiometric genetically encoded probes for Hg<sup>2+</sup> but also provides a robust and versatile platform for accurate Hg<sup>2+</sup> monitoring in environmental and biological systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"351 ","pages":"Article 127502"},"PeriodicalIF":4.6,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146055791","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}

引用次数: 0

Covalent organic polymer cascade MnO2 nanosheets-based fluorescence-colorimetric dual-mode sensing system for highly sensitive detection of organophosphorus pesticides 基于共价有机聚合物级联二氧化锰纳米片的荧光-比色双模传感系统高灵敏度检测有机磷农药。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2026-01-04 DOI: 10.1016/j.saa.2026.127431

Suyu Li, Yuzhen Wang, Huilin Liu, Baoguo Sun

{"title":"Covalent organic polymer cascade MnO2 nanosheets-based fluorescence-colorimetric dual-mode sensing system for highly sensitive detection of organophosphorus pesticides","authors":"Suyu Li, Yuzhen Wang, Huilin Liu, Baoguo Sun","doi":"10.1016/j.saa.2026.127431","DOIUrl":"10.1016/j.saa.2026.127431","url":null,"abstract":"<div><div>To enable accurate visual identification of organophosphorus pesticides (OPs) in raw materials of medicinal and food homology (MFH), this study used the red-fluorescent covalent organic polymer TEPBY-DTDA to cascade MnO<sub>2</sub> nanosheets exhibiting oxidase-mimetic activity and suppressing fluorescence effects<strong>,</strong> enabling colorimetric and ratiometric fluorescence detection. OPs suppressed acetylcholinesterase (AChE) efficiency, consequently diminishing thiocholine (TCh) production and modulating residual MnO<sub>2</sub> nanosheet levels. Rising OP concentrations caused the probe's fluorescence to shift red-to-yellow, accompanied by solution yellowing. Using triazophos, methyl parathion (MP), chlorpyrifos, and phoxim as representative OPs, the probes generated a robust, linear signal over the concentration interval of 0.1–1500 μg/L. The fluorescence minimal limit of detection (LOD) was 0.058 μg/L, while the minimum LOD in colorimetric mode was 0.04 μg/L. The probe demonstrated excellent selectivity and strong anti-interference capability against OPs. Consequently, this sensing strategy not only expands the toolbox for quality monitoring of MFH materials but also holds significant potential for enhancing food safety protocols.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127431"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936380","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}

引用次数: 0

Simultaneous determination of amoxicillin and clavulanic acid using MPA-capped AgInS₂ quantum dots: A fluorescence-based chemometric approach 同时测定阿莫西林和克拉维酸使用mpa覆盖AgInS 2量子点：基于荧光的化学计量方法

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2026-01-06 DOI: 10.1016/j.saa.2026.127457

Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro

{"title":"Simultaneous determination of amoxicillin and clavulanic acid using MPA-capped AgInS₂ quantum dots: A fluorescence-based chemometric approach","authors":"Rafael C. Castro, Ricardo N.M.J. Páscoa, João L.M. Santos, David S.M. Ribeiro","doi":"10.1016/j.saa.2026.127457","DOIUrl":"10.1016/j.saa.2026.127457","url":null,"abstract":"<div><div>Due to the widespread clinical use of their co-formulated form, the simultaneous and accurate determination of amoxicillin (AMX) and clavulanic acid (CLA) in pharmaceutical formulations is essential, calling for the development of simple, rapid, cost-effective, and reliable analytical methodologies. Therefore, an innovative and novel spectrofluorimetric method was developed for the simultaneous determination of both AMX and CLA in pharmaceutical formulations based on a multiplexed detection, using AgInS₂ quantum dots (QDs) capped with mercaptopropionic acid (MPA) as a PL probe, combined with chemometrics. Several QDs were synthesised and evaluated to achieve the highest sensitivity towards both analytes. Different interaction mechanisms were observed for each analyte. A full factorial experimental design was employed to ensure robust results and assess the main effects and their interactions of both analytes. The acquired kinetic fluorescence data were modelled using an unfolded partial least squares (U-PLS) model. The optimisation of the U-PLS models involved the study of different spectral regions. This methodology revealed that the entire spectral region yielded the best results, with accuracies of 2 % and 11 % for AMX and CLA, respectively, in terms of the relative error of prediction (REP). Moreover, this method was compared with the official USP chromatographic method, and no statistically significant differences were observed, thereby validating the precision and reliability of the developed method. This simple, rapid, and cost-effective analytical methodology can serve as a valuable alternative to the official chromatographic method, eliminating the need for toxic solvents.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127457"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940402","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}

引用次数: 0

Combination of markov transition field and multi-scale feature extraction for cetane number prediction in diesel using near-infrared spectroscopy 结合马尔可夫跃迁场和多尺度特征提取的近红外光谱柴油十六烷数预测。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2025-12-31 DOI: 10.1016/j.saa.2025.127381

Wei Luo , Wenyoujia Li , Haihua Huang , Zhijian Qu , Yanfang Gao , Weifa Peng , Hailiang Zhang , Guozhu Fan

{"title":"Combination of markov transition field and multi-scale feature extraction for cetane number prediction in diesel using near-infrared spectroscopy","authors":"Wei Luo , Wenyoujia Li , Haihua Huang , Zhijian Qu , Yanfang Gao , Weifa Peng , Hailiang Zhang , Guozhu Fan","doi":"10.1016/j.saa.2025.127381","DOIUrl":"10.1016/j.saa.2025.127381","url":null,"abstract":"<div><div>Diesel, a crucial energy source for transportation and industrial applications. The cetane number (CN) plays a key role in assessing diesel quality and combustion performance. In this study, near-infrared spectroscopy (NIRS) data of diesel were encoded into images using the Markov transition field (MTF). A hybrid CNN-BiLSTM model with multi-head attention was developed to achieve multimodal feature extraction and fusion by simultaneously inputting spectral data and MTF images, enabling accurate CN prediction. For comparison, PLSR, 1D-CNN, and 2D-CNN models were established using feature wavelengths selected by variable combination population analysis (VCPA), SG1-preprocessed full spectra, and MTF images, respectively. Results demonstrated that the CNN-BiLSTM achieved the best performance (R<sub>p</sub><sup>2</sup> = 0.9824, RMSEP = 0.3106), whereas the VCPA-PLSR performed the worst (R<sub>p</sub><sup>2</sup> = 0.7541, RMSEP = 1.6425). The 1D-CNN outperformed the VCPA-PLSR, and the 2D-CNN further improved upon the 1D-CNN. This study demonstrates that converting NIRS data into images via MTF effectively leverages the potential of CNNs and improves CN prediction performance without feature wavelength extraction, while the introduced BiLSTM channel mitigates the distortion of original data caused by MTF encoding. The approach provides a non-destructive and reliable framework for liquid samples' quality evaluation in industrial applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127381"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145919593","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}

引用次数: 0

A dual-responsive ratiometric fluorescence sensor for highly sensitive detection of heparin with Eu CPs and fluorescent polydopamine nanoparticles 一种双响应比例荧光传感器，用于高灵敏度检测肝素与Eu CPs和荧光聚多巴胺纳米颗粒

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127402

Yan-Zhao Fang , Yan Zhang , Lin-Xin Du , He-Han Huang , Zhi-Jie Mao , Pei Zhang , Shuang Wu , Xiang-Juan Kong , Qiang Xiao

{"title":"A dual-responsive ratiometric fluorescence sensor for highly sensitive detection of heparin with Eu CPs and fluorescent polydopamine nanoparticles","authors":"Yan-Zhao Fang , Yan Zhang , Lin-Xin Du , He-Han Huang , Zhi-Jie Mao , Pei Zhang , Shuang Wu , Xiang-Juan Kong , Qiang Xiao","doi":"10.1016/j.saa.2025.127402","DOIUrl":"10.1016/j.saa.2025.127402","url":null,"abstract":"<div><div>In this study, a new dual-responsive ratiometric fluorescence nanoprobe was rationally designed for heparin (Hep) detection. The negatively charged europium-based coordination polymers (Eu CPs) and positively charged fluorescent polydopamine nanoparticles (FPDA NPs) could assemble via electrostatic interaction, meanwhile, the fluorescence of these both reduced slightly owing to self-quenching (SQ) and inner-filter effect (IFE), respectively. Upon addition of Hep, the Eu CPs emission at 615 nm was markedly quenched due to electron transfer and SQ, while the FPDA NPs emission at 465 nm was enhanced marginally owing to mitigation of the IFE. These opposing signal changes yielded a robust ratiometric readout (I₄₆₅/I₆₁₅) for Hep detection. The probe showed a widely linear response over 0–16 μg/mL with a detection limit as low as 3.58 ng/mL. Furthermore, high sensitivity and accuracy of the probe enabled accurate analysis of Hep in human serum with favorable recoveries, highlighting its potential for biomedical analysis and clinical diagnostics.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127402"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883238","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}

引用次数: 0

Smart three-in-one detection platform: Chemical sensing, image recognition, and machine learning for rapid identification of tetracycline antibiotics 智能三合一检测平台：化学传感、图像识别、机器学习，快速识别四环素类抗生素

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127416

Haoyuan Ma , Lei Jia , Jiaying Li , Lina Zhang , Yongxin Li , Taofeng Zhu , Jun Xu

{"title":"Smart three-in-one detection platform: Chemical sensing, image recognition, and machine learning for rapid identification of tetracycline antibiotics","authors":"Haoyuan Ma , Lei Jia , Jiaying Li , Lina Zhang , Yongxin Li , Taofeng Zhu , Jun Xu","doi":"10.1016/j.saa.2025.127416","DOIUrl":"10.1016/j.saa.2025.127416","url":null,"abstract":"<div><div>The hidden allergic reactions and cumulative toxic effects caused by antibiotic residues in aquatic products have become significant public health concerns. Among these, tetracycline antibiotics (TCs) pose considerable ecological risks and health threats due to their high molecular stability and prolonged environmental persistence. To address this challenge, this study developed a guanosine-5-monophosphate (GMP)-Tb/rhodamine B (RhB) multi-proportion ratiometric fluorescence probe array, integrated with computer vision and an intelligent color mapping recognition framework, to construct a comprehensive and intelligent solution for antibiotic identification. Specifically, the “You Only Look Once” version 5 s (YOLOv5s) model was utilized to automatically detect the reaction areas on the 96-well plate and extract RGB feature data. These features were then analyzed using k-Nearest Neighbor(KNN), support vector machines (SVM), and random forest(RF) classifiers for multi-dimensional modeling. Finally, the optimized model was integrated into a web application built using the Flask framework. Experimental results demonstrated that the system achieved an overall recognition accuracy of 94.4 % for TC, OTC, and CTC antibiotics within a concentration range of 0–50 μM; notably, the optimal KNN classifier achieved an F1-score of 1.00 on the validation set. This study successfully established a three-in-one analytical paradigm that integrates chemical sensing, image recognition, and intelligent decision-making, thereby providing an expandable technical platform for the rapid screening of environmental pollutants.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127416"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883241","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}

引用次数: 0

Human neuroglobin and H64A distal variant: How mutation and pH affect the heme pocket 人类神经红蛋白和H64A远端变异：突变和pH值如何影响血红素袋。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2025-12-29 DOI: 10.1016/j.saa.2025.127401

Mirco Meglioli , Laura Cesati , Gianantonio Battistuzzi , Marco Borsari , Federico Sebastiani , Giulietta Smulevich

{"title":"Human neuroglobin and H64A distal variant: How mutation and pH affect the heme pocket","authors":"Mirco Meglioli , Laura Cesati , Gianantonio Battistuzzi , Marco Borsari , Federico Sebastiani , Giulietta Smulevich","doi":"10.1016/j.saa.2025.127401","DOIUrl":"10.1016/j.saa.2025.127401","url":null,"abstract":"<div><div>Neuroglobins (Ngbs) are low spin heme proteins, with His64 and His96 residues bound to the distal and proximal positions of the heme iron, respectively. His64 must be displaced to allow the ligation of exogenous molecules to the heme, thus regulating ligand binding. In fact, in the absence of the distal His, at physiological pH, the protein becomes high spin in both the ferric and ferrous states. However, the variant undergoes a pH-dependent coordination/spin state transition to a hexacoordinated low-spin species at alkaline pH, featuring Lys67 as the distal endogenous ligand. Here, we have investigated the effect of pH on the wild-type (WT) protein and the distal H64A variant of human Ngb in solution by a combination of UV–Vis electronic absorption, Magnetic Circular Dichroism and resonant Raman spectroscopies. In the WT protein, only a vinyl substituent conformational change is observed with increasing pH, due to the strong stability of the bis-histidyl heme coordination. Conversely, in the H64A variant alkaline pH induces a major structural rearrangement of the active site with the distal coordination of Lys67 to the heme, a change in the strength of the hydrogen bonds of the propionate groups and a conformational rearrangement of one vinyl substituent. We propose that these findings are due to the modifications in the <em>E</em>-helix as a consequence of Lys67 deprotonation in both the WT and the variant. These results provide further details at the molecular level on the fundamental role of distal residues for heme binding within the active site and protein stability.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127401"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936308","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}

引用次数: 0

Evaluating the Accuracy of Partial Least Square Regression for Distillation Fractions from ATR-IR Spectra of Crude Oils, with a Focus on Selected Crudes and Fractions 从原油ATR-IR光谱中评估蒸馏馏分的偏最小二乘回归的准确性，重点是选定的原油和馏分。

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2025-12-30 DOI: 10.1016/j.saa.2025.127408

Slobodan Šašić, Connor Grant, Roy Mize, Deepak Patel, Maryro Mendez

{"title":"Evaluating the Accuracy of Partial Least Square Regression for Distillation Fractions from ATR-IR Spectra of Crude Oils, with a Focus on Selected Crudes and Fractions","authors":"Slobodan Šašić, Connor Grant, Roy Mize, Deepak Patel, Maryro Mendez","doi":"10.1016/j.saa.2025.127408","DOIUrl":"10.1016/j.saa.2025.127408","url":null,"abstract":"<div><div>Optimization software used for automated generation of partial-least-square (PLS) regression models for the distillation fractions of crude oils based on ATR-IR (attenuated total reflection infrared) spectra often yields multiple models with comparable accuracy and complexity. Selecting models solely based on highest accuracy (lowest cross-validation errors) may not always be the optimal analytical choice for certain crudes. If these crudes hold significant commercial importance, it is crucial to address suboptimal prediction quality through model updates and careful selection. This study focuses on two important crude oils, which experience these issues, and two specific fractions, 550 °C-fbp (final boiling point) and 232–342 °C, that exhibited the highest prediction errors. Updating the models with additional spectra from available crudes, and specifically adding the spectra of the two mentioned crudes, did not show any improvement as far as cross validation errors. The models with the lowest cross-validation errors were further evaluated based on their performance using previously acquired spectra of the two crudes in question. This analysis, weighted heavily by those crudes, reveals substantial differences in prediction errors among the updated models and compared to several models currently in use. Consequently, judicious selection of models for future predictions should consider both generally low cross-validation error and retroactive performance on high-volume, commercially important crudes.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127408"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145936211","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}

引用次数: 0

Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging 扭曲分子的刚性π共轭工程用于高效双态发射和脂滴生物成像

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2026-01-06 DOI: 10.1016/j.saa.2026.127452

Yuanzhuo Zhao , Wei Chen , Jinshan Xu , Hua Zhao , Xiangyu Xiao , Guomin Xia

{"title":"Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging","authors":"Yuanzhuo Zhao , Wei Chen , Jinshan Xu , Hua Zhao , Xiangyu Xiao , Guomin Xia","doi":"10.1016/j.saa.2026.127452","DOIUrl":"10.1016/j.saa.2026.127452","url":null,"abstract":"<div><div>Dual-state emission (DSE) luminophores hold great potential in optoelectronics and bioimaging, yet robust strategies for their efficient design remain elusive. Herein, we present a rational DSE design strategy by replacing one phenyl ring of the propeller-shaped triphenylamine (TPA) core with anthracene to extend π-conjugation, while methoxy groups fine-tune the electronic properties. This molecular design ensures sufficient π-π* transitions for high fluorescence in solution, while structural distortion suppresses π-π stacking, synergistically enhancing emission in the solid state. Thus, the resulting luminogens, TPAn and TPAn-OMe, exhibit highly efficient cyan (λ<sub>em</sub> = 459 nm, Φ<sub>PL</sub> = 73.5 %) and green (λ<sub>em</sub> = 514 nm, Φ<sub>PL</sub> = 61.2 %) emissions in n-hexane solution and ultrabright green (λ<sub>em</sub> = 511 nm, Φ<sub>PL</sub> = 77.1 %) and orange-yellow (λ<sub>em</sub> = 567 nm, Φ<sub>PL</sub> = 69.4 %) emissions in crystals. To our delight, these synergistic effects enable TPAn-OMe to targeted bioimaging of lipid droplets, even at nM concentrations. This strategy provides a versatile blueprint for designing efficient and tunable DSE luminophores across diverse molecular systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127452"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940438","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}

引用次数: 0

Viscosity-sensitive NIR probe for detecting cellular state transitions in Normal, Cancer and apoptotic cells 黏度敏感的近红外探针，用于检测正常、癌症和凋亡细胞的细胞状态转变

IF 4.6 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2026-04-05 Epub Date: 2026-01-02 DOI: 10.1016/j.saa.2026.127430

Kiran , Anju Ranolia , Priyanka , Laxmi Narayan , Hussein Elrewey , Muhammad Wahajuddin , Parvin Kumar , Devender Singh , Gaurav Joshi , Jayant Sindhu

{"title":"Viscosity-sensitive NIR probe for detecting cellular state transitions in Normal, Cancer and apoptotic cells","authors":"Kiran , Anju Ranolia , Priyanka , Laxmi Narayan , Hussein Elrewey , Muhammad Wahajuddin , Parvin Kumar , Devender Singh , Gaurav Joshi , Jayant Sindhu","doi":"10.1016/j.saa.2026.127430","DOIUrl":"10.1016/j.saa.2026.127430","url":null,"abstract":"<div><div>Intracellular viscosity serves as a biomarker for various diseases, as it is linked to multiple biological processes. Measuring intracellular viscosity precisely is essential for disease diagnosis and evaluating treatment efficacy. To address this, a viscosity-responsive, deep-red-emitting fluorescent probe (<strong>T5</strong>) has been synthesized using thiazolidinone and dimethylaminocinnamaldehyde as the acceptor and donor, respectively. The probe exhibits a “<em>turn on</em>” fluorescence response with high selectivity in highly viscous medium. The emission intensity of the probe at 641 nm increases progressively with increasing solvent viscosity. The working mechanism of the developed probe is primarily based on the restriction of intramolecular rotation (RIR) in a highly viscous medium, as further supported by DFT and TD-DFT analyses. The probe exhibits long-wavelength emission, which is advantageous for achieving deeper tissue penetration and higher sensitivity in bio-imaging applications. The practical applicability of the probe was evaluated by monitoring micro-environmental viscosity variations in a cell-based model comprising normal, cancerous and apoptotic MDA-MB-231 cells. Furthermore, the interaction of the probe with Bovine serum albumin (BSA) was investigated using UV–vis and fluorescence spectroscopy. Experimental results revealed that the probe binds within the hydrophobic cavity of BSA, a finding corroborated by molecular docking and dynamics studies. Overall, the developed sensor demonstrates strong potential not only as a sensitive detector of microenvironment viscosity in biological systems but also as a valuable tool for monitoring conformational changes in protein structures.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"350 ","pages":"Article 127430"},"PeriodicalIF":4.6,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940373","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}

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