Pub Date : 2025-04-09DOI: 10.1016/j.saa.2025.126185
S. Olsztyńska-Janus , M.A. Czarnecki
An application of extracorporeal circulation (ECC) requires using antithrombotic drugs to maintain blood fluidity and prevent thrombotic complications. The molecular mechanism of this process is not fully elucidated; therefore, we undertook an examination of the effect of antithrombotic drugs (aspirin and clopidogrel) on changes in the structure of the main plasma components during ECC. The spectral variations were monitored using ATR-IR (Attenuated Total Reflection Infrared) spectroscopy and analyzed by moving-window approach and two-dimensional correlation spectroscopy (2D-COS). For samples subjected to anticoagulant therapy, we observed a much higher extent of spectral changes, as compared with the control samples. The most significant changes were observed for the bands from water and amide moieties. The obtained results demonstrate high sensitivity and reliability of ATR-IR spectroscopy coupled with advanced numerical analysis for monitoring variations in the structure and composition of blood plasma during ECC.
{"title":"Effect of extracorporeal circulation on structure of main components of animal plasma – ATR-IR and 2D-COS studies. Part II: Presence of antithrombotic drugs","authors":"S. Olsztyńska-Janus , M.A. Czarnecki","doi":"10.1016/j.saa.2025.126185","DOIUrl":"10.1016/j.saa.2025.126185","url":null,"abstract":"<div><div>An application of extracorporeal circulation (ECC) requires using antithrombotic drugs to maintain blood fluidity and prevent thrombotic complications. The molecular mechanism of this process is not fully elucidated; therefore, we undertook an examination of the effect of antithrombotic drugs (aspirin and clopidogrel) on changes in the structure of the main plasma components during ECC. The spectral variations were monitored using ATR-IR (Attenuated Total Reflection Infrared) spectroscopy and analyzed by moving-window approach and two-dimensional correlation spectroscopy (2D-COS). For samples subjected to anticoagulant therapy, we observed a much higher extent of spectral changes, as compared with the control samples. The most significant changes were observed for the bands from water and amide moieties. The obtained results demonstrate high sensitivity and reliability of ATR-IR spectroscopy coupled with advanced numerical analysis for monitoring variations in the structure and composition of blood plasma during ECC.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126185"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815431","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}
A novel, yet simple and portable, sensing platform has been developed by using silver nanotriangles immobilized on a glass substrate and capped with an optical marker, which, just by dipping in an analyte solution in presence of iodide, can detect mercury (Hg2+) ions by both colorimetric and fluorometric detection modes. This method, which is highly selective for the Hg2+ ions, relies on the superior binding affinity of the Hg2+ with the thiolated ligand, whereby the ligands were extracted from the nanotriangle surfaces exposing them to etching by iodides present in solution. The resulting change in morphology of the surface-bound nanotriangles was manifested in terms of the optical responses by nanoparticles, leading to the colorimetric detection of the analyte in the nanomolar level. The ligands released in solution due to abstraction by Hg2+ allowed fluorometric detection due to the change in emission spectra of these free ligands, offering a unique bimodal sensing of the analyte. A comparison of the substrate-based sensing protocol with conventional solution-based study gave a better insight into the sensing event, helped in optimizing the sensing conditions and emphasized the diverse application potential of the current surface-immobilized sensing system. Our developed sensory platform not only offers easy portability and a bimodal sensing detection, it also the demonstrates an unprecedented wide-range of detection (0.1–10 μM) of Hg2+ ions while maintaining high sensitivity and selectivity for the analyte.
{"title":"An integrated, portable sensing platform made with surface-immobilized fluorophore-appended silver nanotriangles for bimodal detection of mercury(II) ions","authors":"Rajeev Kumar Shandilya, Aniruddha Paul, Suvankar Dasgupta","doi":"10.1016/j.saa.2025.126192","DOIUrl":"10.1016/j.saa.2025.126192","url":null,"abstract":"<div><div>A novel, yet simple and portable, sensing platform has been developed by using silver nanotriangles immobilized on a glass substrate and capped with an optical marker, which, just by dipping in an analyte solution in presence of iodide, can detect mercury (Hg<sup>2+</sup>) ions by both colorimetric and fluorometric detection modes. This method, which is highly selective for the Hg<sup>2+</sup> ions, relies on the superior binding affinity of the Hg<sup>2+</sup> with the thiolated ligand, whereby the ligands were extracted from the nanotriangle surfaces exposing them to etching by iodides present in solution. The resulting change in morphology of the surface-bound nanotriangles was manifested in terms of the optical responses by nanoparticles, leading to the colorimetric detection of the analyte in the nanomolar level. The ligands released in solution due to abstraction by Hg<sup>2+</sup> allowed fluorometric detection due to the change in emission spectra of these free ligands, offering a unique bimodal sensing of the analyte. A comparison of the substrate-based sensing protocol with conventional solution-based study gave a better insight into the sensing event, helped in optimizing the sensing conditions and emphasized the diverse application potential of the current surface-immobilized sensing system. Our developed sensory platform not only offers easy portability and a bimodal sensing detection, it also the demonstrates an unprecedented wide-range of detection (0.1–10 μM) of Hg<sup>2+</sup> ions while maintaining high sensitivity and selectivity for the analyte.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126192"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816120","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}
Pub Date : 2025-04-09DOI: 10.1016/j.saa.2025.126215
Ruizhao Yang , Xiaoqi Chen , Huiping Wu , Wanting Pang , Xiaoliu Zeng , Xianyi Huang , Quanfu Li , Tinghui Li , Binyi Qin
Pharmaceutical co-crystal technology, characterized by its green, simple, efficient, and potent nature, offers unique advantages in optimizing the pharmacological and physicochemical properties of drugs, thus providing an innovative strategy for the development of drug formulations. In this study, we successfully synthesized the nitrofurantoin-nicotinamide-fumaric acid co-crystal using dry grinding and comprehensively characterized it using vibrational spectroscopy techniques. PXRD spectral analysis indicates that the synthesized co-crystal is not merely a reproduction of the individual components or a product of physical mixing of the three, but represents the formation of a novel crystalline phase. This finding is further supported by results from terahertz (THz) spectroscopy and Raman vibrational spectroscopy. Infrared spectroscopy analysis suggests the formation of a co-crystalline structure among nitrofurantoin, nicotinamide, and fumaric acid molecules, mediated by hydrogen bonding interactions. In addition, this study used density functional theory (DFT) to optimize the co-crystal structure, thoroughly investigated key characteristics Hirshfeld surfaces and hydrogen bonds among other weak intermolecular interactions, and successfully determined the corresponding vibrational modes. These research outcomes not only substantiate the structural and intermolecular interactional intricacies within the nitrofurantoin-nicotinamide-fumaric acid co-crystal, but also provide a treasure of co-crystal structural insights for tailoring the physicochemical properties and pharmacological activities of specific drugs at the molecular level, with significant scientific value and application potential.
{"title":"Vibrational spectroscopy investigation of ternary co-crystal formation of nitrofurantoin, nicotinamide and fumaric acid","authors":"Ruizhao Yang , Xiaoqi Chen , Huiping Wu , Wanting Pang , Xiaoliu Zeng , Xianyi Huang , Quanfu Li , Tinghui Li , Binyi Qin","doi":"10.1016/j.saa.2025.126215","DOIUrl":"10.1016/j.saa.2025.126215","url":null,"abstract":"<div><div>Pharmaceutical co-crystal technology, characterized by its green, simple, efficient, and potent nature, offers unique advantages in optimizing the pharmacological and physicochemical properties of drugs, thus providing an innovative strategy for the development of drug formulations. In this study, we successfully synthesized the nitrofurantoin-nicotinamide-fumaric acid co-crystal using dry grinding and comprehensively characterized it using vibrational spectroscopy techniques. PXRD spectral analysis indicates that the synthesized co-crystal is not merely a reproduction of the individual components or a product of physical mixing of the three, but represents the formation of a novel crystalline phase. This finding is further supported by results from terahertz (THz) spectroscopy and Raman vibrational spectroscopy. Infrared spectroscopy analysis suggests the formation of a co-crystalline structure among nitrofurantoin, nicotinamide, and fumaric acid molecules, mediated by hydrogen bonding interactions. In addition, this study used density functional theory (DFT) to optimize the co-crystal structure, thoroughly investigated key characteristics Hirshfeld surfaces and hydrogen bonds among other weak intermolecular interactions, and successfully determined the corresponding vibrational modes. These research outcomes not only substantiate the structural and intermolecular interactional intricacies within the nitrofurantoin-nicotinamide-fumaric acid co-crystal, but also provide a treasure of co-crystal structural insights for tailoring the physicochemical properties and pharmacological activities of specific drugs at the molecular level, with significant scientific value and application potential.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126215"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825862","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}
Pub Date : 2025-04-09DOI: 10.1016/j.saa.2025.126197
Yissell Borges-Rodríguez , Fernanda Mata-Salgado , Rodrigo Morales-Cueto , Cesar Millan-Pacheco , Carlos Muñoz-Garay , Lina Rivillas-Acevedo
Cataracts are the leading cause of reversible blindness worldwide, primarily associated with the aggregation of proteins such as γ-crystallins, which are essential for maintaining lens transparency. Among these, human γD-crystallin (HγD) contains four conserved tryptophans, hypothesized to act as a protective mechanism against ultraviolet (UV) radiation. This study investigated the effects of low-dose UV-B radiation on HγD and its variants, in which each tryptophan was replaced by phenylalanine. The substitutions did not significantly affect the protein’s secondary or tertiary structure but markedly reduced thermal stability, particularly in the W42F mutant. Aggregation kinetics were accelerated in all variants, with pronounced increases observed in the W130F and W156F mutants. Molecular dynamics simulations revealed that these substitutions disrupt hydrophobic interactions in both the N- and C-terminal domains, promoting instability and enhancing aggregation propensity. UV radiation induced chemical modifications, where Trp42 and Trp130 were the most affected, further driving aggregation. Changes in fluorescence spectra after UV exposure indicated the breakdown of the tryptophan indole ring and the formation of degradation products. These results confirm that tryptophans in HγD serve a crucial protective role against UV-induced damage by preserving structural stability and minimizing aggregation.
白内障是全球可逆性失明的主要原因，主要与维持晶状体透明度所必需的γ-结晶素等蛋白质的聚集有关。其中，人类γD-结晶素（HγD）含有四个保守的色氨酸，据推测可作为一种抵御紫外线（UV）辐射的保护机制。本研究调查了低剂量紫外线-B 辐射对 HγD 及其变体的影响，在这些变体中，每个色氨酸都被苯丙氨酸取代。这些取代并没有明显影响蛋白质的二级或三级结构，但明显降低了热稳定性，尤其是在 W42F 突变体中。所有变体的聚合动力学都加快了，W130F 和 W156F 突变体的聚合动力学明显加快。分子动力学模拟显示，这些取代破坏了 N 端和 C 端结构域中的疏水相互作用，促进了不稳定性并增强了聚集倾向。紫外线辐射诱导了化学修饰，其中 Trp42 和 Trp130 受到的影响最大，进一步推动了聚集。紫外线照射后荧光光谱的变化表明色氨酸吲哚环被分解并形成降解产物。这些结果证实，HγD 中的色氨酸通过保持结构稳定性和减少聚集，对紫外线引起的损伤起着至关重要的保护作用。
{"title":"Role of human γD-crystallin tryptophans in the ultraviolet radiation response","authors":"Yissell Borges-Rodríguez , Fernanda Mata-Salgado , Rodrigo Morales-Cueto , Cesar Millan-Pacheco , Carlos Muñoz-Garay , Lina Rivillas-Acevedo","doi":"10.1016/j.saa.2025.126197","DOIUrl":"10.1016/j.saa.2025.126197","url":null,"abstract":"<div><div>Cataracts are the leading cause of reversible blindness worldwide, primarily associated with the aggregation of proteins such as γ-crystallins, which are essential for maintaining lens transparency. Among these, human γD-crystallin (HγD) contains four conserved tryptophans, hypothesized to act as a protective mechanism against ultraviolet (UV) radiation. This study investigated the effects of low-dose UV-B radiation on HγD and its variants, in which each tryptophan was replaced by phenylalanine. The substitutions did not significantly affect the protein’s secondary or tertiary structure but markedly reduced thermal stability, particularly in the W42F mutant. Aggregation kinetics were accelerated in all variants, with pronounced increases observed in the W130F and W156F mutants. Molecular dynamics simulations revealed that these substitutions disrupt hydrophobic interactions in both the N- and C-terminal domains, promoting instability and enhancing aggregation propensity. UV radiation induced chemical modifications, where Trp42 and Trp130 were the most affected, further driving aggregation. Changes in fluorescence spectra after UV exposure indicated the breakdown of the tryptophan indole ring and the formation of degradation products. These results confirm that tryptophans in HγD serve a crucial protective role against UV-induced damage by preserving structural stability and minimizing aggregation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126197"},"PeriodicalIF":4.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824373","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126150
Yuxi Jiang , Ruifang Yang , Nanjing Zhao , Gaofang Yin , Hengxin Song , Gaoyong Shi , Peng Huang , Ming Gao
Groundwater, a vital freshwater resource, faces increasing contamination risks from chemical industrial parks discharging hazardous compounds such as phenol and toluene. Detecting these pollutants at low concentrations is essential to ensure water quality and protect against long-term hazards. A method combining fluorescence spectroscopy and Gaussian feature extraction is proposed for the identification and quantification of phenol and toluene in groundwater. Fluorescence excitation-emission matrix (EEM) spectra of phenol and toluene are first measured, followed by feature extraction using a Gaussian function. The extracted features are then employed for qualitative identification and quantitative determination via support vector machine (SVM) and partial least squares (PLS) regression, respectively. For qualitative identification, Gaussian feature extraction is compared with original feature and PCA-based feature extraction methods. For quantification, it is compared with peak picking and PCA-based feature extraction methods. The results show that after Gaussian feature extraction, the performance is significantly improved. The identification accuracy for single-component samples reached 95.24 %, while for mixture samples, the accuracy was 90 %. In quantitative analysis of mixture samples, the average relative error for phenol concentrations of 2 µg/L or higher and toluene concentrations of 600 µg/L was controlled around 10 %, while for phenol concentrations at 1 µg/L, the relative error was about 30 %. This approach enhances both identification and quantification performance, providing a reliable tool for the early detection and quantification of low-concentration contaminants in groundwater, with great potential for environmental protection.
{"title":"Identification and quantification of low concentration phenol and toluene in groundwater by fluorescence spectroscopy with Gaussian feature extraction","authors":"Yuxi Jiang , Ruifang Yang , Nanjing Zhao , Gaofang Yin , Hengxin Song , Gaoyong Shi , Peng Huang , Ming Gao","doi":"10.1016/j.saa.2025.126150","DOIUrl":"10.1016/j.saa.2025.126150","url":null,"abstract":"<div><div>Groundwater, a vital freshwater resource, faces increasing contamination risks from chemical industrial parks discharging hazardous compounds such as phenol and toluene. Detecting these pollutants at low concentrations is essential to ensure water quality and protect against long-term hazards. A method combining fluorescence spectroscopy and Gaussian feature extraction is proposed for the identification and quantification of phenol and toluene in groundwater. Fluorescence excitation-emission matrix (EEM) spectra of phenol and toluene are first measured, followed by feature extraction using a Gaussian function. The extracted features are then employed for qualitative identification and quantitative determination via support vector machine (SVM) and partial least squares (PLS) regression, respectively. For qualitative identification, Gaussian feature extraction is compared with original feature and PCA-based feature extraction methods. For quantification, it is compared with peak picking and PCA-based feature extraction methods. The results show that after Gaussian feature extraction, the performance is significantly improved. The identification accuracy for single-component samples reached 95.24 %, while for mixture samples, the accuracy was 90 %. In quantitative analysis of mixture samples, the average relative error for phenol concentrations of 2 µg/L or higher and toluene concentrations of 600 µg/L was controlled around 10 %, while for phenol concentrations at 1 µg/L, the relative error was about 30 %. This approach enhances both identification and quantification performance, providing a reliable tool for the early detection and quantification of low-concentration contaminants in groundwater, with great potential for environmental protection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126150"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824301","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126210
Ziyao Chen , Jie Zhong , Zhangyan Zhu , Chunmei Li , Zhenquan Su , Wenjun Li , Xianggui Chen , Shan Qian
Formaldehyde (FA) is an important type of reactive carbonyl species (RCS). The development of a rapid and efficient method to quantify FA in food and biological samples is necessary. Herein, we have developed the first bioluminescent probe FA-Fluc with homoallyl amine to cage firefly D-luciferin (Fluc), which could react almost completely with FA via aza-Cope rearrangement in 4 h to afford a turn-on Bioluminescence (BL). The detection limit of FA-Fluc was 0.047 ppm; and could detect FA in different seafood, agricultural products, and cooking processes. FA-Fluc has a good selectivity for FA, which shows that it does not react with other RCS. In addition, the FA content detected in complex food substrates is almost the same as that detected by acetylacetone and high-performance liquid chromatography (HPLC) methods. We also found that FA-Fluc was a powerful tool for real-time and dynamic imaging of FA in live cells and animals.
甲醛（FA）是一种重要的活性羰基物种（RCS）。开发一种快速、高效的方法来定量检测食品和生物样本中的 FA 非常必要。在此，我们用均烯丙基胺笼装萤火虫 D-luciferin (Fluc)，开发了首个生物发光探针 FA-Fluc，该探针可在 4 小时内通过偶氮-科佩重排与 FA 几乎完全反应，产生一种开启的生物发光（BL）。FA-Fluc 的检测限为 0.047 ppm，可以检测不同海产品、农产品和烹饪过程中的 FA。FA-Fluc 对 FA 具有良好的选择性，这表明它不会与其他 RCS 发生反应。此外，在复杂食品基质中检测到的 FA 含量与乙酰丙酮法和高效液相色谱法检测到的含量几乎相同。我们还发现，FA-Fluc 是活细胞和动物体内 FA 实时动态成像的有力工具。
{"title":"A new bioluminescent probe for detecting formaldehyde in real food samples","authors":"Ziyao Chen , Jie Zhong , Zhangyan Zhu , Chunmei Li , Zhenquan Su , Wenjun Li , Xianggui Chen , Shan Qian","doi":"10.1016/j.saa.2025.126210","DOIUrl":"10.1016/j.saa.2025.126210","url":null,"abstract":"<div><div>Formaldehyde (FA) is an important type of reactive carbonyl species (RCS). The development of a rapid and efficient method to quantify FA in food and biological samples is necessary. Herein, we have developed the first bioluminescent probe FA-Fluc with homoallyl amine to cage firefly <em>D</em>-luciferin (Fluc), which could react almost completely with FA via aza-Cope rearrangement in 4 h to afford a turn-on Bioluminescence (BL). The detection limit of FA-Fluc was 0.047 ppm; and could detect FA in different seafood, agricultural products, and cooking processes. FA-Fluc has a good selectivity for FA, which shows that it does not react with other RCS. In addition, the FA content detected in complex food substrates is almost the same as that detected by acetylacetone and high-performance liquid chromatography (HPLC) methods. We also found that FA-Fluc was a powerful tool for real-time and dynamic imaging of FA in live cells and animals.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126210"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820747","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126217
Xiao-Yun Li, Xue-Chao Wang, Ruo-Hui Gao, Xiao-Juan Chen, Jing-Jing Lu
Ziprasidone (Zi) is a 2-indolone drug that has been recommended as first-line medication for schizophrenic treatment by major guides of China and America. In this paper, the binding mode of Zi and calf thymus (ctDNA) was investigated for the first time. Fluorescence spectrum studies preliminary verified that Zi bound to groove region of ctDNA. UV–vis spectra showed obvious hyperchromicity at 260 nm for ctDNA-Zi system compared to the absorption sum of ctDNA and Zi, which also could be concluded that the interaction mode of Zi to ctDNA was probably groove binding. In 1H NMR of Zi, the addition of ctDNA had no influence on its spectrum, and the viscosity of ctDNA was also unaffected by the addition of Zi. These phenomenon proved once again that Zi interacted with ctDNA at groove region. Besides, molecular docking results reflected that Zi indeed bound to minor groove region of ctDNA with hydrogen bonds as main acting force. This study elaborated detailedly the groove binding mode of antipsychotic drug Zi interacting with ctDNA, and provided effective information for the design and development of new-type antipsychotic drugs.
齐拉西酮（Ziprasidone，Zi）是一种2-吲哚酮类药物，已被中国和美国主要指南推荐为精神分裂症治疗的一线药物。本文首次研究了Zi与小牛胸腺（ctDNA）的结合模式。荧光光谱研究初步验证了Zi与ctDNA的沟区域结合。紫外-可见光谱显示，与ctDNA和Zi的吸收总和相比，ctDNA-Zi体系在260 nm处有明显的高色度，这也可以断定Zi与ctDNA的相互作用模式可能是沟结合。在 Zi 的 1H NMR 中，ctDNA 的加入对其光谱没有影响，ctDNA 的粘度也不受 Zi 加入的影响。这些现象再次证明了Zi与ctDNA的相互作用是在沟槽区域。此外，分子对接结果表明，Zi确实以氢键为主要作用力与ctDNA的小沟槽区结合。该研究详细阐述了抗精神病药物Zi与ctDNA相互作用的沟结合模式，为新型抗精神病药物的设计和开发提供了有效信息。
{"title":"The binding investigation of ziprasidone with calf thymus DNA by multiple spectrums and molecular docking","authors":"Xiao-Yun Li, Xue-Chao Wang, Ruo-Hui Gao, Xiao-Juan Chen, Jing-Jing Lu","doi":"10.1016/j.saa.2025.126217","DOIUrl":"10.1016/j.saa.2025.126217","url":null,"abstract":"<div><div>Ziprasidone (<strong>Zi</strong>) is a 2-indolone drug that has been recommended as first-line medication for schizophrenic treatment by major guides of China and America. In this paper, the binding mode of <strong>Zi</strong> and calf thymus (ctDNA) was investigated for the first time. Fluorescence spectrum studies preliminary verified that <strong>Zi</strong> bound to groove region of ctDNA. UV–vis spectra showed obvious hyperchromicity at 260 nm for ctDNA-<strong>Zi</strong> system compared to the absorption sum of ctDNA and <strong>Zi</strong>, which also could be concluded that the interaction mode of <strong>Zi</strong> to ctDNA was probably groove binding. In <sup>1</sup>H NMR of <strong>Zi</strong>, the addition of ctDNA had no influence on its spectrum, and the viscosity of ctDNA was also unaffected by the addition of <strong>Zi</strong>. These phenomenon proved once again that <strong>Zi</strong> interacted with ctDNA at groove region. Besides, molecular docking results reflected that <strong>Zi</strong> indeed bound to minor groove region of ctDNA with hydrogen bonds as main acting force. This study elaborated detailedly the groove binding mode of antipsychotic drug <strong>Zi</strong> interacting with ctDNA, and provided effective information for the design and development of new-type antipsychotic drugs.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126217"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815510","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126189
Yuxiang Huang , Junyu Chen , Yanqin Ma , Yufan Wu , Xinjian Cheng , Cheng Liu
Given the significant impact of the toxic compound 4-nitrophenol (4-NP) on health and safety, its detection and separation have become key research objectives. In this study, a dual-functional fluorescent probe (Naph-DFNS-PPD) for adsorption and separation was designed by surface functionalization of dendritic fibrous nano-silica (DFNS). DFNS was first synthesize, and then modified. NH2-DFNS was obtained by the reaction of DFNS with amino-silane (APTES). Then, it was reacted with 4-bromo-1,8-naphthalic anhydride and 4-piperidine piperidine in consequence to integrate the fluorescent groups and the recognition groups. The obtained Naph-DFNS-PPD showed excellent sensitivity to 4-NP detection (LOD = 1.89 μM) and achieved an adsorption efficiency of 90.2 %, which benefited from the acid-base interaction driving mechanism. Specifically, the proton transfer between 4-NP and the probe can not only trigger fluorescence quenching for real-time monitoring but also promote the adsorption of 4-NP by the probe. This strategy establishes a system of multifunctional materials that combine recognition with pollutant fixation, providing a practical solution for environmental monitoring and remediation.
{"title":"Fluorescent dendritic fibrous silica nano-microspheres for the sensitive recognition and efficient separation of 4-nitrophenol","authors":"Yuxiang Huang , Junyu Chen , Yanqin Ma , Yufan Wu , Xinjian Cheng , Cheng Liu","doi":"10.1016/j.saa.2025.126189","DOIUrl":"10.1016/j.saa.2025.126189","url":null,"abstract":"<div><div>Given the significant impact of the toxic compound 4-nitrophenol (4-NP) on health and safety, its detection and separation have become key research objectives. In this study, a dual-functional fluorescent probe (Naph-DFNS-PPD) for adsorption and separation was designed by surface functionalization of dendritic fibrous nano-silica (DFNS). DFNS was first synthesize, and then modified. NH<sub>2</sub>-DFNS was obtained by the reaction of DFNS with amino-silane (APTES). Then, it was reacted with 4-bromo-1,8-naphthalic anhydride and 4-piperidine piperidine in consequence to integrate the fluorescent groups and the recognition groups. The obtained Naph-DFNS-PPD showed excellent sensitivity to 4-NP detection (LOD = 1.89 μM) and achieved an adsorption efficiency of 90.2 %, which benefited from the acid-base interaction driving mechanism. Specifically, the proton transfer between 4-NP and the probe can not only trigger fluorescence quenching for real-time monitoring but also promote the adsorption of 4-NP by the probe. This strategy establishes a system of multifunctional materials that combine recognition with pollutant fixation, providing a practical solution for environmental monitoring and remediation.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126189"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815514","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126204
Akshay Kodiyawala, Subrata Dutta
We have designed and synthesized a hemicyanine-based near-infrared (NIR) ratiometric and colorimetric fluorescent probe (AHS) to detect both HSO3−/SO32− and OCl−. AHS probe contains a conjugated −C=C– bond and a –SMe group and exhibits NIR fluorescence emission at 666 nm (λex = 520 nm) because of the intramolecular charge transfer (ICT) mechanism. The probe undergoes a Michael addition reaction with HSO3−/SO32− at the conjugated −C=C– bond, resulting in the formation of an adduct that breaks the π conjugation in the probe and shifts the fluorescence to 488 nm (λex = 420 nm). Similarly, upon reaction with hypochlorite (OCl−), a strong oxidizing agent, the –SMe group is oxidized to –S(O)Me, resulting in a fluorescence shift to 580 nm (λex = 520 nm). AHS demonstrated high selectivity and sensitivity for HSO3−/SO32− and OCl−, with detection limits of 1.96 nM and 164.67 nM, respectively. Additionally, the probe exhibits excellent water solubility and strong anti-interference ability and can detect both the analytes at pH 7–10. AHS was successfully applied for the detection of HSO3−/SO32− and OCl− on paper strips and in real and water samples with a high degree of recovery, demonstrating its potential for practical applications in environmental and biological analysis.
{"title":"A NIR ratiometric probe for detecting hypochlorite and bisulfite/sulfite in aqueous media","authors":"Akshay Kodiyawala, Subrata Dutta","doi":"10.1016/j.saa.2025.126204","DOIUrl":"10.1016/j.saa.2025.126204","url":null,"abstract":"<div><div>We have designed and synthesized a hemicyanine-based near-infrared (NIR) ratiometric and colorimetric fluorescent probe (AHS) to detect both HSO<sub>3</sub><sup>−</sup>/SO<sub>3</sub><sup>2−</sup> and OCl<sup>−</sup>. AHS probe contains a conjugated −C=C– bond and a –SMe group and exhibits NIR fluorescence emission at 666 nm (λ<sub>ex</sub> = 520 nm) because of the intramolecular charge transfer (ICT) mechanism. The probe undergoes a Michael addition reaction with HSO<sub>3</sub><sup>−</sup>/SO<sub>3</sub><sup>2−</sup> at the conjugated −C=C– bond, resulting in the formation of an adduct that breaks the π conjugation in the probe and shifts the fluorescence to 488 nm (λ<sub>ex</sub> = 420 nm). Similarly, upon reaction with hypochlorite (OCl<sup>−</sup>), a strong oxidizing agent, the –SMe group is oxidized to –S(O)Me, resulting in a fluorescence shift to 580 nm (λ<sub>ex</sub> = 520 nm). AHS demonstrated high selectivity and sensitivity for HSO<sub>3</sub><sup>−</sup>/SO<sub>3</sub><sup>2−</sup> and OCl<sup>−</sup>, with detection limits of 1.96 nM and 164.67 nM, respectively. Additionally, the probe exhibits excellent water solubility and strong anti-interference ability and can detect both the analytes at pH 7–10. AHS was successfully applied for the detection of HSO<sub>3</sub><sup>−</sup>/SO<sub>3</sub><sup>2−</sup> and OCl<sup>−</sup> on paper strips and in real and water samples with a high degree of recovery, demonstrating its potential for practical applications in environmental and biological analysis.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"339 ","pages":"Article 126204"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829772","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}
Pub Date : 2025-04-08DOI: 10.1016/j.saa.2025.126179
S.V. Jasira , V.P. Veena , C.K. Shilpa , S.S. Ancy , Benjamin Hudson Baby , K. Greeshma , K.M. Nissamudeen , P. Sakthivel
Praseodymium-incorporated barium cerate perovskites (BaCeO3:1 wt% Pr3+) show promise for use in white LEDs. The present study focuses on the influence of bismuth as the sensitizer in the luminescence of BaCeO3:1 wt% Pr3+. The novel perovskites were prepared using a low-temperature solution combustion method, with citric acid (fuel) and ammonium nitrate (extra oxidizer). In this study involving co-doping BaCeO3:1 wt% Pr3+ with bismuth, the influence of sensitizer concentration (0–2 wt%) on crystalline phases, band gap energy, and the luminescent properties of ceramic powders was explored through X-ray diffraction, UV–visible absorption spectra, and photoluminescence characterization methods. The experimental results revealed the orthorhombic single-phase formation of BaCeO3:1 wt% Pr3+:xwt% Bi3+ perovskites yielding high crystallinity and luminescence maximum at critical sensitizer concentration of 1 wt% Bi3+. Also, all the perovskites’ bright white light emission was confirmed using the CIE color chromaticity diagram. Consequently, the nano-perovskite BaCeO3:1 wt% Pr3+:1 wt% Bi3+ emerges as an inevitable white-light-emitting phosphor with significant potential for energy-saving applications.
{"title":"Synergistic luminescence enhancement in bi-sensitized praseodymium-doped barium cerates: Implications for white light emission in optoelectronics","authors":"S.V. Jasira , V.P. Veena , C.K. Shilpa , S.S. Ancy , Benjamin Hudson Baby , K. Greeshma , K.M. Nissamudeen , P. Sakthivel","doi":"10.1016/j.saa.2025.126179","DOIUrl":"10.1016/j.saa.2025.126179","url":null,"abstract":"<div><div>Praseodymium-incorporated barium cerate perovskites (BaCeO<sub>3</sub>:1 wt% Pr<sup>3+</sup>) show promise for use in white LEDs. The present study focuses on the influence of bismuth as the sensitizer in the luminescence of BaCeO<sub>3</sub>:1 wt% Pr<sup>3+</sup>. The novel perovskites were prepared using a low-temperature solution combustion method, with citric acid (fuel) and ammonium nitrate (extra oxidizer). In this study involving co-doping BaCeO<sub>3</sub>:1 wt% Pr<sup>3+</sup> with bismuth, the influence of sensitizer concentration (0–2 wt%) on crystalline phases, band gap energy, and the luminescent properties of ceramic powders was explored through X-ray diffraction, UV–visible absorption spectra, and photoluminescence characterization methods. The experimental results revealed the orthorhombic single-phase formation of BaCeO<sub>3</sub>:1 wt% Pr<sup>3+</sup>:xwt% Bi<sup>3+</sup> perovskites yielding high crystallinity and luminescence maximum at critical sensitizer concentration of 1 wt% Bi<sup>3+</sup>. Also, all the perovskites’ bright white light emission was confirmed using the CIE color chromaticity diagram. Consequently, the nano-perovskite BaCeO<sub>3</sub>:1 wt% Pr<sup>3+</sup>:1 wt% Bi<sup>3+</sup> emerges as an inevitable white-light-emitting phosphor with significant potential for energy-saving applications.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"338 ","pages":"Article 126179"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815430","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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