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

{"title":"A water-stable Zn(II)-based metal-organic framework as a multifunctional fluorescent sensor for vitamin B6, Fe3+ ion and cephalexin","authors":"Xiao-Qing Wang ,&nbsp;Xiangting Wang ,&nbsp;Hongli Zhu ,&nbsp;Yongyan Xue ,&nbsp;Jie Yang ,&nbsp;Peipei Cui ,&nbsp;Jingjing Jiao","doi":"10.1016/j.saa.2025.126384","DOIUrl":"10.1016/j.saa.2025.126384","url":null,"abstract":"<div><div>A water-stable metal–organic framework Zn-MOF, [Zn₃(tzta)₂(NMP)₂(H₂O)₂]·2H₂O, was successfully synthesized under solvothermal condition using a carboxylate-tetrazolyl ligand H₂tzta (H₂tzta = 2-(2-H-tetrazol-5-yl)-terephthalic acid). Zn-MOF exhibits a three-dimensional (3D) framework structure with <em>rtl</em> rutile topological type. The TGA and PXRD measurements demonstrate the high thermostability and water stability. The solid-state fluorescence emission spectra present that Zn-MOF and H₂tzta exhibit the similar emission peaks. Furthermore, Zn-MOF can be used as a “turn-on” fluorescent sensor to detect vitamin B₆ (VB₆) and cephalexin (CEP) in phosphate buffer solution, and it can also sense Fe³⁺ as a “turn-off” fluorescent sensor in phosphate buffer solution. The limit of detection for VB₆, Fe³⁺ and CEP are 0.080 μM, 0.29 μM and 0.021 μM, respectively. In addition, the fluorescence detection mechanism of Zn-MOF for VB₆, Fe³⁺ and CEP was discussed based on fluorescence resonance energy transfer (FRET), internal filtration effect (IFE) and photon-induced electron transfer (PET). Significantly, a visual film utilizing Zn-MOF@SA was constructed for the detection of VB₆, Fe³⁺ and CEP with high reusability and visuality.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126384"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070514","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":"Sensitive discrimination of hazardous explosives by a sensor array based on siloles with aggregate-induced emission","authors":"Hongbin Zhou ,&nbsp;Shengwen Yang ,&nbsp;Fei Chen ,&nbsp;Zhi-hong Du ,&nbsp;Ning Liu ,&nbsp;Hao Zhang","doi":"10.1016/j.saa.2025.126386","DOIUrl":"10.1016/j.saa.2025.126386","url":null,"abstract":"<div><div>The utilization of cationic amidinourea as side chain of fluorophore has rarely been reported, which might be an efficient and feasible strategy for detecting hazardous explosives. In this work, we present an organic sensor bearing a cationic amidinourea group—specifically, silole <strong>UMPS-</strong>synthesized via a rapid and convenient method. Its analogues with novel and symmetric structures were also reported. One is neutral and the other two carry hydrocarbon side chains that are positively charged. All four derivatives exhibit aggregation-induced emission and were employed for the detection of nitroaromatic explosives in water. These silole-based derivatives demonstrate excellent sensitivity and effective discriminatory capabilities in detecting explosives. We constructed a cross-reactive sensor array consisting of four derivatives, enabling the differentiation of nine closely related nitro explosives through linear discriminant analysis (LDA). This sensor array not only effectively distinguishes individual explosives of different concentrations and complex explosive mixtures, but also has the capability to identify individual explosives in real water samples with the assistance of machine learning algorithms. Moreover, two siloles were fabricated into test strips for sensing nitroaromatics in practical applications. We anticipate that the current work will pave the way for the development of cation sensors and provide a convenient detection platform for environmental analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126386"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068857","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":"Integrated analysis of restraint stress in rat serum using ATR-FTIR and Raman spectroscopy with Machine learning","authors":"Zehua Fan ,&nbsp;Chenyu Li ,&nbsp;Qiran Sun ,&nbsp;Yiwen Luo ,&nbsp;Hancheng Lin ,&nbsp;Bin Cong ,&nbsp;Ping Huang","doi":"10.1016/j.saa.2025.126379","DOIUrl":"10.1016/j.saa.2025.126379","url":null,"abstract":"<div><div>In forensic practice, accurately determining whether an individual has been subjected to prolonged restraint or assessing injuries resulting from restraint can be challenging. To address this, we explored a novel approach using attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and Raman spectroscopy combined with machine learning to jointly identify restraint stress. We randomly assigned rats into three experimental groups: a restraint stress group (subjected to fasting and water deprivation), a control group (subjected to fasting and water deprivation without restraint), and a normal group. After collecting the serum spectra of the animals, a principal component analysis (PCA) model was established to explore the separation trends among the groups and to identify relevant characteristic peaks. Subsequently, a random forest (RF) model was established to compare the restraint stress group with the other two groups. The analysis identified key substances that indicated the presence of restraint stress: 1161 cm⁻¹, 1167 cm⁻¹ (anti-symmetric C-O-C stretch) and 980 cm⁻¹, 976 cm⁻¹, 974 cm⁻¹ (−N+(CH3)3, antisymmetric stretch). And the RF model was used to compare the restraint stress groups at different time points, revealing substances that may help determine the duration of restraint stress: 1747 cm⁻¹ (ester carbonyl band), 1626 cm⁻¹ (β-pleated sheet), 1211 cm⁻¹ (Amide III, −N+(CH3)3, antisymmetric stretch), 1180 cm⁻¹ (phosphodiester), 1128 cm⁻¹ (−C–C-), 1024 cm⁻¹ (C-O stretching coupled with C-O bending) and 1389 cm⁻¹, 1335 cm⁻¹, 1321 cm⁻¹ (Trp, α helix, phospholipids), 710 cm⁻¹ (Polysaccharides), 1266 cm⁻¹ (Amide Ⅲ), 1015 cm⁻¹ (β-carotene). These findings suggest that ATR-FTIR and Raman spectroscopy together, when combined with machine learning, has significant potential as a powerful tool for analyzing and characterizing restraint stress, offering new insights and directions for future research in this area.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126379"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947459","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":"Detection of composite heavy metal content in rape leaf using feature clustering and hyperspectral imaging technology","authors":"Jun Sun ,&nbsp;Bo Li ,&nbsp;Yang Liu ,&nbsp;Zhaoqi Wu ,&nbsp;Lei Shi ,&nbsp;Xin Zhou ,&nbsp;Pengcheng Wu ,&nbsp;Kunshan Yao","doi":"10.1016/j.saa.2025.126387","DOIUrl":"10.1016/j.saa.2025.126387","url":null,"abstract":"<div><div>Exploring composite heavy metal content in rape is significant for crop growth and human health. The focus of this paper was to assess the viability of detection of composite heavy metal content in rape leaf utilizing hyperspectral imaging technology (HSI). Furthermore, a hybrid feature selection based on feature clustering and symmetric uncertainty (HFCSU) was proposed for spectral data to reduce dimensionality. Firstly, hyperspectral images of rape leaf stressed by different composite heavy metal concentrations were collected. Then, the spectral data in the wavelength range of 480–1000 nm was extracted. Subsequently, the spectral data was preprocessed utilizing Savitzky-Golay (SG) smoothing, standard normalized variable (SNV) and its combination (SG-SNV). Competitive adaptive reweighted sampling (CARS), random frog (RF), genetic algorithm-partial least squares (GA-PLS) and HFCSU were utilized for feature selection. Ultimately, the support vector machine regression (SVR) was utilized to build predictive models of Cd and Pb content. The results demonstrated that the SVR model using HFCSU provided the optimal prediction performance, the <span><math><msubsup><mi>R</mi><mrow><mi>P</mi></mrow><mn>2</mn></msubsup></math></span>, RMSEP and RPD for prediction of Cd content were 0.9392, 0.1494 mg·kg⁻¹ and 3.915, respectively, and the <span><math><msubsup><mi>R</mi><mrow><mi>P</mi></mrow><mn>2</mn></msubsup></math></span>, RMSEP and RPD for prediction of Pb content were 0.9442, 0.1806 mg·kg⁻¹ and 4.702, respectively. The results indicated that HFCSU can effectively mine features relevant to heavy metals, and HFCSU combined with HSI has a greater potential in the determination of composite heavy metal content in rape leaves.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126387"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947360","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":"Selective RNA binding and imaging with imidazopyrazine-based fluorescent molecule","authors":"Zekiye Şeyma Sevinçli ,&nbsp;Karina Amudi ,&nbsp;Buse Ceyda Öncel ,&nbsp;Erkan Yurtcu ,&nbsp;Özlem Darcansoy İşeri ,&nbsp;Nurettin Menges","doi":"10.1016/j.saa.2025.126382","DOIUrl":"10.1016/j.saa.2025.126382","url":null,"abstract":"<div><div>We report the synthesis and characterization of novel imidazopyrazine-based fluorescent molecules <strong>5a</strong> and <strong>5b</strong> targeting RNA and DNA binding. Molecule <strong>5b</strong> showed superior photophysical properties with stable fluorescence and high quantum yield in various solvents. UV–Vis and fluorescence spectroscopy revealed strong RNA binding with time-dependent fluorescence quenching and increasing absorbance, suggesting groove binding or π-π stacking interactions. Furthermore, agarose gel electrophoresis further confirmed selective RNA binding of <strong>5b</strong>. Imaging studies demonstrated that <strong>5b</strong> penetrated into viable MCF-7 cells and selectively stained RNA and retained fluorescence for up to 8 h under ambient conditions. These findings advance the study of RNA dynamics in living cells, highlighting the potential of <strong>5b</strong> for RNA-specific bioimaging and sensing applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126382"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947458","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":"Specific imaging of hydrogen sulfide in paw edema mice via a novel near-infrared fluorescent probe with large stokes shift","authors":"Yuqun Shi ,&nbsp;Yichang Wang ,&nbsp;Gufeng Su ,&nbsp;Yang Yu ,&nbsp;Chun-Yan Li ,&nbsp;Wenxin Wang","doi":"10.1016/j.saa.2025.126377","DOIUrl":"10.1016/j.saa.2025.126377","url":null,"abstract":"<div><div>Paw edema is a classic acute inflammation model, which is often used in clinical screening and evaluation of anti-inflammatory effects of drugs. As an endogenous gas signaling molecule, hydrogen sulfide (H₂S) is closely related to the progression of paw edema inflammation. However, no fluorescent probes have been reported to visualize H₂S levels in paw edema mice. Herein, a novel near-infrared (NIR) fluorescent probe (BAX-N) is developed to detect H₂S. The NIR dye formed by the conjugation of benzothiazole-2-acetonitrile with xanthene serves as the fluorophore (BAX-OH), and nitrobenzoxadiazole (NBD) serves as the H₂S-responsive group. The fluorescence of BAX-N is quenched due to the photo-induced electron transfer (PET) effect. After the reaction of BAX-N with H₂S, the PET effect is blocked and obvious fluorescence appears at 722 nm, while exhibiting large Stokes shift, fast response time, high sensitivity and selectivity. Meanwhile, the possible reaction mechanism of BAX-N toward H₂S was proposed and proved by mass spectra (MS), high-performance liquid chromatography (HPLC) and Density functional theory (DFT) calculation. Furthermore, based on the high biosafety of BAX-N, it has been used to monitor fluctuation in H₂S levels in cells during inflammatory events. More importantly, BAX-N has been first used for specifically image H₂S in paw edema mice and its treatment due to its NIR properties, which will provide a reliable platform for the monitoring of inflammatory conditions and the evaluation of anti-inflammatory drug efficacy.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126377"},"PeriodicalIF":4.3,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947359","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":"Self-assembly of boc-protected diphenylalanine functionalized with boron-dipyrromethane","authors":"Sara Catalini ,&nbsp;Francesca Mancusi ,&nbsp;Stefano Cicchi ,&nbsp;Mariangela Di Donato ,&nbsp;Alessandro Iagatti ,&nbsp;Andrea Lapini ,&nbsp;Paolo Foggi ,&nbsp;Caterina Petrillo ,&nbsp;Alessandro Di Michele ,&nbsp;Marco Paolantoni ,&nbsp;Lucia Comez ,&nbsp;Alessandro Paciaroni","doi":"10.1016/j.saa.2025.126362","DOIUrl":"10.1016/j.saa.2025.126362","url":null,"abstract":"<div><div>Peptides functionalized with fluorescent dyes can form aggregated structures that show potential for photonic and/or theranostic applications. In this study, we used the good-bad solvent method to induce the self-assembly of chromopeptides into various products, which were characterized using a multi-technique spectroscopic approach. Two hydrophobic chromopeptides were designed by attaching boron-dipyrromethane dyes to Boc-protected diphenylalanine, resulting in spherical aggregates with tunable dimensions, influenced by the compound’s molar concentration and solvent composition. These aggregates exhibit distinct optical properties, including bathochromic shifts in absorption and emission bands, as well as induced chirality, suggesting different chromophore orientations within the microspheres. Moreover, the aggregates show accelerated excited-state relaxation compared to monomeric chromopeptides, primarily through non-radiative processes. This work establishes a foundation for future studies focused on optimizing the desired photophysical properties of similar chromopeptide aggregates, depending on their intended application.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126362"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947348","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":"Assessment of blood serum stability with Raman spectroscopy and explanatory AI","authors":"Verónica Mieites ,&nbsp;María Gabriela Fernández-Manteca ,&nbsp;Inés Santiuste Torcida ,&nbsp;Fidel Madrazo Toca ,&nbsp;María José Marín Vidalled ,&nbsp;Olga M. Conde","doi":"10.1016/j.saa.2025.126297","DOIUrl":"10.1016/j.saa.2025.126297","url":null,"abstract":"<div><div>This study explores the potential of conventional Raman spectroscopy and commonly used spectral analysis pipelines for rapid and straightforward assessment of degradation in serum samples resulting from storage delays. Serum samples from 18 volunteers were processed within 2 h of extraction, which later on were analyzed via Raman spectroscopy over 4 days, while the corresponding serum vials were kept at room temperature. The resulting spectra were processed, including silicon normalization and a newly proposed outlier detection ensemble method. Next, baseline correction was performed, and spectral unmixing along with Principal Component Analysis (PCA) were applied. Several classification models (KNN, RF, and SVM) were trained and evaluated on three distinct balanced datasets: one including all data, one excluding low signal-to-noise ratio (SNR) data, and one excluding low-SNR data with baseline correction. Feature importance, assessed through random permutations, was used for explainability.</div><div>Spectral unmixing and PCA indicated limited spectral changes directly attributable to analyte degradation, with inter- and intra-sample variability dominating. Classification results showed that while removing the baseline led to inconclusive results, models trained on datasets retaining the baseline effectively identified non-degraded samples. These findings suggest that while conventional Raman spectroscopy may not be optimally sensitive to subtle analyte variations in serum stored at room temperature, the auto-fluorescence background holds promise as a potential biomarker for monitoring serum storage quality.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126297"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947349","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 ratiometric turn-on fluorescent probe based on amino acid skeleton for specific detection of Al3+ ions in environmental and biological system","authors":"Yuchen Lin ,&nbsp;Haiyan Xu ,&nbsp;Wenlong Qin ,&nbsp;Ying-Guo Liu","doi":"10.1016/j.saa.2025.126364","DOIUrl":"10.1016/j.saa.2025.126364","url":null,"abstract":"<div><div>In this work, a novel colorimetric and fluorometric dual-channel fluorescent sensor <strong>NHO</strong> based on an unsaturated amino acid derivative was rationally designed. The sensor exhibited discerning and expeditious fluorescence sensing capabilities towards Al³⁺ in MeOH/Hepes buffer solution (9/1, v/v, pH 7.4). The fluorescence of <strong>NHO</strong> at 537 nm was significantly and instantaneously enhanced upon addition of Al³⁺ ions, and this fluorescence could be reversibly quenched by EDTA. The detection limit (LOD) and binding constant of <strong>NHO</strong> for Al³⁺ were determined to be 24.8 nM and 6.1 x 10⁹ M⁻², respectively. The mechanism of interaction between <strong>NHO</strong> and Al³⁺ was comprehensively investigated and theoretically supported <em>via</em> DFT calculation. Furthermore, <strong>NHO</strong>’s multifaceted practical applications in detecting Al³⁺ ions were explored, including tests in real water samples, commercially available almagate suspension and applications on test paper. A smartphone-assisted detection platform was developed, making the monitoring of Al³⁺ ions more convenient and cost-effective. Additionally, <strong>NHO</strong> also exhibited promising bioimaging capabilities in PK-15 cells. These inventions highlighted that <strong>NHO</strong> was a useful tool for the detection of Al³⁺ in both environmental and living systems.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"340 ","pages":"Article 126364"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143947354","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":"DNA binding study of antifungal drug Ketoconazole by molecular docking and spectroscopic analysis","authors":"Mustafa Alp Özkul ,&nbsp;Tunahan Akgül ,&nbsp;Mehmet Şerif Bozaslan ,&nbsp;Suleyman Can Toksoy ,&nbsp;Gökhan Dikmen","doi":"10.1016/j.saa.2025.126351","DOIUrl":"10.1016/j.saa.2025.126351","url":null,"abstract":"<div><div>The process of developing new drug molecules is long-term, costly, and especially the process of moving to clinical trials takes a long time. Consequently, conducting experimental and theoretical binding studies of drugs or drug candidates with biological materials, such as DNA and RNA, are crucial to reduce costs and minimize time requirements. As the DNA a fundamental biological molecule constitutes a major target for numerous pharmaceuticals, binding studies of various molecules with DNA is a broad field of research. DNA binding properties of antifungal drugs are of great importance in understanding their biological activities and elucidating their mechanisms of action. DNA binding studies also provide critical information to optimize the effects of antifungal drugs on target cells and to increase the selective toxicity of drugs. Ketoconazole (KTZ) is an azole-containing antifungal drug, and azole-containing drugs have many pharmacological properties. In this study, the interaction between the KTZ molecule and calf-thymus DNA (ct-DNA) was examined using various spectroscopic methods. The binding constant between ct-DNA and KTZ molecule was calculated using results obtained from different spectroscopic methods. UV–vis and fluorescence studies indicated a binding constant was calculated as 5.8 × 10⁴ M⁻¹ and 6.21 × 10⁴ M⁻¹ for the interaction between KTZ and ct-DNA, respectively. ct-DNA quenched the fluorescence of KTZ with a quenching constant approximately equal to 13 × 10¹² M⁻¹.s⁻¹. Fluorescence displacement experiments using ethidium bromide (EB) and Hoechst 33,258 revealed interaction between KTZ and ct-DNA occurred through minor groove binding mode. This conclusion was further supported by viscosity measurements, DNA melting studies, and KI quenching experiments. In light of experimental results, KTZ molecule quenches the fluorescence of DNA with a static mechanism due to the negative values of thermodynamic parameters such as ΔH^o and ΔS^o. In addition, the interaction of the KTZ molecule with ct-DNA was investigated theoretically by Molecular Docking. It interacts with the minor groove of DNA through a combination of van der Waals forces and hydrogen bonding interactions.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126351"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068858","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}