Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

{"title":"Fluorine-induced perturbations in hydrogen bond networks: Insights from FT-IR, Raman, and AIMD simulations","authors":"Wojciech Pietruś ,&nbsp;Ewa Machalska ,&nbsp;Rafał Kurczab","doi":"10.1016/j.saa.2025.126994","DOIUrl":"10.1016/j.saa.2025.126994","url":null,"abstract":"<div><div>Hydrogen bonds (HBs) govern molecular recognition, catalysis, and self−assembly, yet their strength can be tuned dramatically by subtle changes in electron density distribution. Fluorine, owing to its high electronegativity and low polarizability, perturbs HB networks in a uniquely position−dependent manner. We present an integrated vibrational spectroscopy (IR and Raman) and ab initio molecular dynamics (AIMD) protocol that quantifies HB donor and acceptor strengths of functional groups in solution. Monofluoroaniline isomers were investigated in an HB donor solvent (CH₃OH) and an acceptor solvent (DMSO). <em>Meta</em> − fluorine withdraws electron density most strongly, weakening O–D···N interactions by Δν = +22 cm⁻¹ and simultaneously enhancing N<img>H donation in DMSO by Δν = 3 cm⁻¹. <em>Ortho</em> − fluorine increases acceptor strength (−1 cm⁻¹ in νOD) but its intramolecular N–H···F contact reduces intermolecular N–H···O bonding. <em>Para</em> − fluorine leaves both modes essentially unchanged. The workflow furnishes solvent−resolved HB parameters that can feed directly into pharmacophore scoring, next−generation force−field parametrization, and any modeling framework that requires accurate donor/acceptor descriptors – ranging from drug−target docking, through electrolyte and polymer design, to supramolecular host−guest engineering and catalytic reaction modeling.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126994"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155381","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":"Can an N-donor motif make a difference? Synthesis, physicochemical characterization, and biological activity of selected derivatives of rhodanine-3-acetic acid","authors":"Agata Szlapa-Kula ,&nbsp;Łukasz Kaźmierski ,&nbsp;Anna Biernasiuk ,&nbsp;Małgorzata Latocha ,&nbsp;Dariusz Kuśmierz ,&nbsp;Justyna Płonka-Czerw ,&nbsp;Magdalena Kałkus ,&nbsp;Zofia Siębor ,&nbsp;Karol Erfurt ,&nbsp;Slawomir Kula ,&nbsp;Przemysław Krawczyk","doi":"10.1016/j.saa.2025.126991","DOIUrl":"10.1016/j.saa.2025.126991","url":null,"abstract":"<div><div>The primary goal of this work was to check the effect of selected N-donor substituents on the physicochemical properties of rhodanine-3-acetic acid derivatives. Moreover, their application possibilities were assessed. All the studied rhodanine-3-acetic acid derivatives (B-1 – B-6) were obtained by Knoevenagel condensation, with high yields. Optical studies have shown that the presented compounds have one absorption band of the ICT transition nature between the N-donor substituent and rhodanine-3-acetic acid. The considered derivatives showed an emission maximum of 507–576 nm. Some of the tested compounds, B-1, B-3 and B-4, could stain all tested cell lines at relatively low levels of cytotoxicity. The B-3 compound was even able to achieve usable staining performance with concentrations as low as 1 μg/mL with no detectable cytotoxicity on any of the cell lines. Our results indicated also that some synthesized compounds B-1 to B-6 showed antimicrobial activity against reference bacteria and fungi belonging to <em>Candida</em> spp. Furthermore, all compounds were tested for their antitumor activity against MCF-7, MDA-MB-231, Caco-2, C32, SNB-19 and A549 cell lines. The best results were obtained for derivative B-3, particularly against MCF-7 breast adenocarcinoma cells.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126991"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155378","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":"Spectral and stiffness characterization of whole prostate gland to assist superficial cancer detection during radical prostatectomy","authors":"Olof Lindahl ,&nbsp;András Gorzsás ,&nbsp;Anders Bergh ,&nbsp;Britt M. Andersson ,&nbsp;Börje Ljungberg ,&nbsp;Göran Mannberg ,&nbsp;Per Liv ,&nbsp;Tomas Bäcklund ,&nbsp;Urban Edström","doi":"10.1016/j.saa.2025.126992","DOIUrl":"10.1016/j.saa.2025.126992","url":null,"abstract":"<div><div>Prostate cancer treatment depends on whether the cancer exists only inside the gland or within the prostate capsule or on the outside surface of the gland. The presence on the outside surface indicates migration of the cancer to adjacent organs. This study presents a novel method for detecting prostate cancer (PCa) on the surface of excised prostate glands using Raman spectroscopy and stiffness measurements. The workflow involves assessing the location and extent of PCa via MRI before surgery, followed by 3D scanning of the excised prostate. Key positions on ten excised prostates, 211 positions with 56 deemed as cancer, are measured using Raman spectroscopy and stiffness probes. The results are mapped onto a digital representation of the prostate to aid surgical decision-making. Statistical analysis of the Raman data indicates that spectra could be divided into two components, one more related to cancer and one more related to normal tissue. A stiffness parameter was calculated from resonance measurements from the stiffness probe. The Raman components and stiffness parameters were converted to z-scores. Logistic generalized linear mixed modelling revealed that the stiffness parameter was statistically associated with cancer presence in prostate regions (<em>p</em> = 0.009). The scanning equipment is easy to handle and makes further larger studies possible. This method holds promise for providing real-time support during surgery, reducing the need for post-surgical therapies and minimizing patient distress.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126992"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208310","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":"A fluorescence sensor array based on triple-color emission S,N-co-doped graphene quantum dots for metal ions discrimination","authors":"Mengyuan Tan ,&nbsp;Gege Yang ,&nbsp;Mengyao Wang ,&nbsp;Yanyang Wang ,&nbsp;Shanshan Gao ,&nbsp;Yi Wang ,&nbsp;Wenyi Zhu ,&nbsp;Yuancheng Peng ,&nbsp;Ying Lu ,&nbsp;Chunxia Song","doi":"10.1016/j.saa.2025.126986","DOIUrl":"10.1016/j.saa.2025.126986","url":null,"abstract":"<div><div>In recent years, metal ion pollution poses serious threats to human health and ecosystems, so there is a pressing need to develop rapid methods for simultaneous detection of multiple metal ions. Herein, we developed a fluorescent array sensor based on triple-color emission S,N-GQDs (sulfur and nitrogen co-doped graphene quantum dots) for the rapid discrimination and quantitative analysis of 10 metal ions in environmental samples. The triple-color fluorescence emission of S,N-GQDs exhibited distinct responses to different metal ions, which were effectively captured by linear discriminant analysis (LDA) and hierarchical cluster analysis (HCA), thereby facilitating the differentiation of both metal ions and their mixtures. The aforementioned 10 metal ions have been successfully discriminated over a broad concentration range (0–300 μM). Moreover, quantification of metal ions was achieved at a low concentration of 2.03 μM for Mn²⁺, 0.50 μM for Fe³⁺, 0.11 μM for Cu²⁺, 3.92 μM for Zn²⁺, 0.55 μM for Pb²⁺, 1.14 μM for Ni²⁺, 2.10 μM for Cd²⁺, 0.29 μM for Ag⁺, 1.14 μM for Co²⁺ and 0.96 μM for Ba²⁺. Moreover, the sensor array demonstrated excellent recovery rates for metal ions in water samples (tap water and lake water), indicating great application prospects in environmental water monitoring.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126986"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145214991","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":"Synthesis of naphthylimide-quinoline fluorescent probe for the detection of Fe3+ and its application to Hela cells imaging","authors":"Wei Bi ,&nbsp;Xushuo Yuan ,&nbsp;Liwen Luo ,&nbsp;Feng Wang ,&nbsp;Li Liu ,&nbsp;Haiyang Guo ,&nbsp;Chuanli Ren ,&nbsp;Qingmao Long ,&nbsp;Lianpeng Zhang ,&nbsp;Guanben Du","doi":"10.1016/j.saa.2025.126985","DOIUrl":"10.1016/j.saa.2025.126985","url":null,"abstract":"<div><div>In this work, a novel ratiometric fluorescent probe, <strong>CL-LF</strong>, specifically designed for the detection of iron ions (Fe³⁺), was synthesized through the Click reaction using naphthylimine and quinoline as fluorophores. The structure of <strong>CL-LF</strong> was characterized and analyzed using Fourier transform infrared absorption spectroscopy (FTIR), nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HRMS) and Single-crystal XRD, and the detection mechanism of <strong>CL-LF</strong> was verified by density functional theory (DFT) calculations. In addition, the photophysical properties of <strong>CL-LF</strong> were analyzed by fluorescence emission spectroscopy. The results indicated that <strong>CL-LF</strong> exhibits significant sensitivity toward Fe³⁺, with a calculated limit of detection (LOD) of 0.18 μM and a rapid response time of 1 min. The addition of Fe³⁺ to the <strong>CL-LF</strong> system causes the fluorescence colour to change from weak blue to bright green under the irradiation of a 365 nm UV lamp. This change provided an intuitive basis for the visual detection of Fe³⁺. At the same time, <strong>CL-LF</strong> demonstrated excellent selectivity and anti-interference ability, effectively distinguishing Fe³⁺ from other interfering ions. Based on the favorable fluorescence properties of <strong>CL-LF</strong>, this study further explored its potential application in cells through cell imaging experiments. The experiments showed that <strong>CL-LF</strong> has low toxicity and good cytocompatibility with Hela cells. With its exceptional cell imaging capabilities, CL-LF holds promise as a novel tool for investigating Fe³⁺-related biological processes and diseases.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126985"},"PeriodicalIF":4.6,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155401","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":"Exploring the binding interaction between triazoles and bromelain by spectroscopic and molecular docking techniques","authors":"Sourav Misra ,&nbsp;Sandip Paul ,&nbsp;Sourav Pakrashy ,&nbsp;Katta Venkateswarlu ,&nbsp;Adity Bose ,&nbsp;Anjoy Majhi","doi":"10.1016/j.saa.2025.126925","DOIUrl":"10.1016/j.saa.2025.126925","url":null,"abstract":"<div><div>The study of interaction between small molecule and biomacromolecule is highly important in the field of research in biochemistry, pharmaceutical and medicinal chemistry. Here bromelain, a pineapple-stem enzyme is taken as the biomacromolecule and its binding interaction with triazole-based organic molecules are investigated by steady state absorption and emission spectroscopy. The experimental results are supplemented by molecular docking. The triazoles are designed by mimicking the structure of Vorinostat which a bioactive compound. In this paper, we have explored the biophysical interaction of three triazole based ligands with cysteine protease enzyme bromelain for the very first time using steady-state fluorescence and temperature variation experimentally, also compared them with two of our previously published triazoles molecules (SSAM 1 as C-1 and SAM 1 as C-5). The triazole moiety in these compounds are found to be involved in pi-interactions and hydrogen bonding with the amino acid residues present in bromelain and provides stability to the bromelain-small molecule complexes. At lower temperature the binding of these compounds with bromelain becomes relatively more spontaneous. The study shows that the presence of triazole at terminal end in the molecule can make them an inhibitor of bromelain's proteolytic acitivity. But the presence of triazole at cap region provides better binding interaction of the ligand with bromelain under physiological condition.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126925"},"PeriodicalIF":4.6,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155383","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":"Quality control of entomopathogenic nematodes through infrared spectroscopy (FTIR-ATR, 2D-COS): Tracing, modelling and prediction","authors":"Ernesto San-Blas ,&nbsp;Gabriel Paba ,&nbsp;Edgar Portillo ,&nbsp;Mayamarú Guerra ,&nbsp;Patricia Morales-Montero ,&nbsp;Brynelly Bastidas ,&nbsp;Néstor Cubillán","doi":"10.1016/j.saa.2025.126959","DOIUrl":"10.1016/j.saa.2025.126959","url":null,"abstract":"<div><div>Entomopathogenic nematodes (EPNs) are widely used in biological pest control, yet their efficacy in field applications is highly dependent on physiological quality during storage; an area lacking direct, predictive quality control tools. Current assessments rely solely on labor-intensive infectivity tests using insect hosts like <em>Galleria mellonella</em>. This study breaks new ground by combining Fourier Transform Infrared Spectroscopy (FTIR-ATR), two-dimensional correlation spectroscopy (2D-COS), and machine learning to deliver a rapid, non-destructive method for evaluating EPNs viability under thermal stress. This study examines the biochemical responses of <em>Heterorhabditis indica</em> and <em>Steinernema riobrave</em> subjected to thermal stress at 10 °C, 20 °C, and 30 °C over an 8 week. Infectivity responses varied significantly between species under thermal stress. <em>S. riobrave</em> declined substantially after six weeks at 30 °C (−55 %), whereas <em>H. indica</em> retained considerably higher infectivity at the same temperature, demonstrating superior thermal tolerance. FTIR spectra revealed temperature- and species-dependent changes across lipid, carbohydrate, and protein spectral regions, indicating distinct biochemical adaptation strategies. Glycogen and triglyceride levels dropped sharply in <em>S. riobrave</em> at 30 °C (up to −65 %), while <em>H. indica</em> exhibited elevated trehalose accumulation, particularly at 20 °C, suggesting enhanced protective mechanisms. Machine learning models showed strong predictive performance., with Support Vector Machine algorithms trained on spectral data accurately predicting infectivity (R² = 0.93, RMSE = 0.04). Furthermore, 2D-COS analysis highlighted trehalose and protein amide I spectral shifts as early diagnostic markers of thermal stress, preceding observable infectivity decline. Together, these findings introduce a novel, integrative platform for EPNs quality control that is rapid, sensitive, and predictive. This approach offers a transformative advance for commercial biocontrol production, allowing early detection of stress-induced viability loss and optimization of storage protocols to ensure field performance.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126959"},"PeriodicalIF":4.6,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155403","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":"Artificially light-aged, black-dyed harakeke fibres: Understanding the correlations between chemical composition and fibre properties using vibrational spectroscopy and chemometrics","authors":"Garagoda Arachchige P. Samanali ,&nbsp;Bronwyn J. Lowe ,&nbsp;Catherine A. Smith ,&nbsp;Sara J. Fraser-Miller ,&nbsp;Keith C. Gordon","doi":"10.1016/j.saa.2025.126960","DOIUrl":"10.1016/j.saa.2025.126960","url":null,"abstract":"<div><div>The IR and Raman spectra for a series of traditionally black-dyed (with iron-tannate) harakeke (New Zealand flax, <em>Phormium tenax)</em> fibres have been measured. Such fibres are used to make numerous cultural materials by indigenous (Māori) communities in New Zealand. The fibres were subjected to artificial light-aging to determine the changes that occur due to fibre degradation. Fibres could be distinguished using IR spectroscopy based on whether they were dyed, and which form of iron-tannate dye was used, made with either a condensed or hydrolysable tannin (hinau, <em>Elaeocarpus dentatus</em> or manuka, <em>Leptospermum scoparium</em>). Raman spectroscopy differentiated dyed and non-dyed fibres and the type of dye based on the nature of the tannins used. For IR spectroscopy, it was possible to observe spectral changes with aging for the non-dyed and hinau-dyed samples. For non-dyed fibres the aging changes reflected an increase in cellulose crystallinity. For the hinau-dyed samples, the changes appeared to reflect increased oxygen content and higher acidity levels. These are important constituent changes that lead to degradation of fibres.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126960"},"PeriodicalIF":4.6,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145202634","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":"Rational Design of Large Stokes Shift Fluorescent Probes via computational chemistry for early diagnosis of acute alcoholic liver injury","authors":"Qiye Liu ,&nbsp;Mingze Wang ,&nbsp;Weiran Tu ,&nbsp;Shijun Chen ,&nbsp;Pingping Sun ,&nbsp;Wei Shu ,&nbsp;Chaoyuan Zeng ,&nbsp;Weijie Chi","doi":"10.1016/j.saa.2025.126983","DOIUrl":"10.1016/j.saa.2025.126983","url":null,"abstract":"<div><div>Alcoholic acute liver injury (AALI) represents a critical early stage in the progression of alcoholic liver disease, yet its early diagnosis faces significant challenges due to the lack of sensitive and reliable detection tools. Existing fluorescent probes are often limited by short emission wavelengths and small Stokes shifts, severely compromising detection accuracy. By integrating a donor-acceptor electronic structure design with computational chemistry-guided molecular optimization, we developed a new fluorescent probe DSM<img>O, which features an impressively large Stokes shift of over 200 nm. The probe DSM-O was found to possess excellent resistance to interference and remarkable viscosity responsiveness. Importantly, it was effectively applied in the bioimaging of acute alcoholic liver injury, indicating its great promise as a diagnostic and therapeutic tool for early-stage liver damage.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126983"},"PeriodicalIF":4.6,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155380","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":"Synthesis of a triphenylamine-based “ON-OFF” type fluorescent probe: Cu2+ detection, DNA binding studies and theoretical calculations","authors":"Yanling Pang ,&nbsp;Jian Liu ,&nbsp;Jie Ji ,&nbsp;Sen Pang ,&nbsp;Weilu Zhang ,&nbsp;Dandan Han ,&nbsp;Desu Meng ,&nbsp;Qinghua Liu ,&nbsp;Shengxia Duan","doi":"10.1016/j.saa.2025.126953","DOIUrl":"10.1016/j.saa.2025.126953","url":null,"abstract":"<div><div>A Cu²⁺ fluorescent probe molecule (S) of the “ON-OFF” type was designed and synthesized using 4-(diphenylamino)benzaldehyde and carbohydrazide as starting materials. The structure of S was systematically characterized using IR spectroscopy, HRMS, ¹H NMR, and ¹³C NMR. Spectroscopic experiments demonstrated that the binding stoichiometry of S to Cu²⁺ was 1:1, with remarkable selectivity and sensitivity for detecting Cu²⁺. Moreover, the detection limit of 3.5 × 10⁻⁸ mol⋅L⁻¹ was significantly lower than those reported for previously developed fluorescent sensors targeting Cu²⁺. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations revealed that Cu²⁺ ions coordinated with the imine nitrogen and carbonyl oxygen of the Schiff base, triggering a photoinduced electron transfer (PET) effect that quenched the fluorescence of Schiff base S. Furthermore, the interaction between S and zebrafish sperm DNA (zf-DNA) was investigated using a combination of spectroscopic methods, DNA binding assays (with both single- and double-stranded DNA), viscosity measurements, and molecular docking simulations. The findings revealed that the primary mode of interaction between S and zf-DNA was groove-face binding, which occurred spontaneously and was governed by hydrogen bonds, C<img>H interactions, π-π stacking, and van der Waals forces. In summary, the developed Schiff-base probe S demonstrates high sensitivity and selectivity for Cu²⁺ detection in complex environmental matrices. Moreover, this study advances the understanding of Schiff-base-DNA interactions and introduces a novel strategy for designing multifunctional sensors applicable to biomacromolecule detection and anticancer drug development.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"347 ","pages":"Article 126953"},"PeriodicalIF":4.6,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145208308","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}