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

{"title":"Assessment of the concomitant action of XBD173 and interferon β in a mouse model of multiple sclerosis using infrared marker bands","authors":"Krongkarn Sirinukunwattana ,&nbsp;Christian Klein ,&nbsp;Paul F.A. Clarke ,&nbsp;Gilles Marcou ,&nbsp;Laurence Meyer ,&nbsp;Nicolas Collongues ,&nbsp;Jérôme de Sèze ,&nbsp;Petra Hellwig ,&nbsp;Christine Patte-Mensah ,&nbsp;Youssef El Khoury ,&nbsp;Ayikoé-Guy Mensah-Nyagan","doi":"10.1016/j.saa.2024.125390","DOIUrl":"10.1016/j.saa.2024.125390","url":null,"abstract":"<div><div>Disease modifying therapies including interferon-β (IFNβ) effectively counteract the inflammatory component in relapsing-remitting multiple sclerosis (RRMS) but this action, generally associated with severe side effects, does not prevent axonal/neuronal damages. Hence, axonal neuroprotection, which is pivotal for MS effective treatment, remains a difficult clinical challenge. Growing evidence suggested as promising candidate for neuroprotection, Emapunil (AC-5216) or XBD173, a ligand of the mitochondrial translocator protein highly expressed in glial cells and neurons. Indeed, elegant studies previously showed that low and well tolerated doses of XBD173 efficiently improved clinical symptoms and neuropathological markers in MS mice. Here we combined clinical scoring in vivo with Fourier transform infrared spectroscopy of sera samples to investigate the hypothesis that the concomitant treatment of RRMS mice with low doses of IFNβ and XBD173 may increase their beneficial effects against MS symptoms and additionally decrease IFNβ-induced side effects. Our results show a significant alteration of the composition of serum protein and lipids in the spectra of the sera of RRMS mice. While the signature of proteins remains altered upon treatment, the signature of lipids is recovered comparatively well with 20 kIU IFNβ and upon concomitant treatment with a low dose of XBD173 (10 mg/kg) and IFNβ (10 kIU), but not with 10 kIU of IFNβ alone. The concomitant therapy with XBD173 (10 mg/kg) and IFNβ (10 kIU), devoid of side effects, exhibited at least equal or even better efficacy than IFNβ (20 kIU) treatment against RRMS symptoms.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125390"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Flexible Au@Ag/PDMS SERS imprinted membrane combined with molecular imprinting technology for selective detection of MC-LR","authors":"Heng Guo ,&nbsp;Hongji Li ,&nbsp;Mengyang Xu ,&nbsp;Juan Zhou ,&nbsp;Dan Zhang ,&nbsp;Dandan Wang ,&nbsp;Wei Sun","doi":"10.1016/j.saa.2024.125393","DOIUrl":"10.1016/j.saa.2024.125393","url":null,"abstract":"<div><div>In this study, a core–shell structured bimetallic nano-cube, Au@Ag NCs, was prepared by seed-mediated growth procedure. The array structure of Au@Ag NCs was achieved at the interface through the autonomous assembly technique at the three-phase boundary. Employing polydimethylsiloxane (PDMS) as a flexible carrier, the array structure was effortlessly transferred to the PDMS membrane, bypassing the need for rigid substrates through a simple “pasting” method. This yielded a highly flexible and transparent SERS substrate with an array structure (Au@Ag NCs/PDMS membrane, AAP). In order to promote the selective detection property to the practical samples, molecularly imprinted polymers (MIPs) were coated on the surface of membrane to prepare the imprinted membrane (Au@Ag NCs/PDMS-MIMs, AAP-MIMs). It was demonstrated from the results that the AAP-MIMs exhibited high SERS sensitivity, stability, and uniformity. Furthermore, the flexible substrate possessed commendable mechanical strength, and facilitated the detection of analytes on irregular surfaces. In summary, this substrate held promising potential for practical on-site detection and analysis of specific target substances.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125393"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635451","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":"Engineering a fluorescent probe for the visual and wearable detection of N2H4 in foods, environment samples and biological imaging","authors":"Beibei Wang ,&nbsp;Wenmeng He ,&nbsp;Xiangli Li ,&nbsp;Wei Zhao ,&nbsp;Hongtu Qiu ,&nbsp;Hua Zhang","doi":"10.1016/j.saa.2024.125365","DOIUrl":"10.1016/j.saa.2024.125365","url":null,"abstract":"<div><div>Hydrazine (N₂H₄), as an important chemical raw material widely used in many fields, caused serious harm to human, food and environment. Therefore, a smart fluorescent probe <strong>TPC-N₂H₄</strong> with intramolecular charge transfer (ICT) process was fabricated for colorimetric and fluorescent differentiating of N₂H₄ in many samples. When <strong>TPC-N₂H₄</strong> met N₂H₄, blue emission at 451 nm was obviously observed attributed to the interruption of ICT process, resulting in the formation of the hydrazone structure. Additionally, smartphone-assisted colorimetric and fluorescent sensing platforms had been developed for real-time monitoring of N₂H₄. Importantly, <strong>TPC-N₂H₄</strong> with low toxicity revealed its ability to image N₂H₄ in HeLa cells, onion and Arabidopsis thaliana. Interestingly, a hydrogel-coated cotton swab sensor was developed with <strong>TPC-N₂H₄</strong> as recognition unit, which showed obvious color and emission changes after N₂H₄ fumigation with fast response speed. Flexible fluorescent <strong>TPC-N₂H₄</strong>-glove was constructed for wearable N₂H₄ detection and used to monitor N₂H₄ in food and environment samples. In brief, the <strong>TPC-N₂H₄</strong> probe not only showed great potential in N₂H₄ detection for environmental and food safety, but also provided a new method for wearable tracking platforms in toxic substance detection.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125365"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635445","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 new Rose Bengal glycopolymer: Photosensitization in two stages","authors":"Maryan Armijo ,&nbsp;Christian Silva ,&nbsp;Pablo Barrias ,&nbsp;Germán Gunther ,&nbsp;Catalina Sandoval-Altamirano","doi":"10.1016/j.saa.2024.125391","DOIUrl":"10.1016/j.saa.2024.125391","url":null,"abstract":"<div><div>Antimicrobial photodynamic therapy is a promising alternative to deal with antimicrobial resistance. However, both the low specificity and low local oxygen molecular concentrations decrease the antimicrobial efficiency limiting its use. An interesting approach to the problem is the use of molecules that can react reversibly with singlet oxygen by the formation of reversible endoperoxides, such as naphthalene, anthracene and pyridone derivatives. Particularly, the use of these molecules with mannosyl derivatives allow the interaction with adhesins presented on pili and fimbriae improving the localization near to bacteria. In this work, we synthesized polymeric nanoparticles able to generate singlet oxygen (under both irradiation and dark conditions) in the vicinity of a center capable of recognizing mannose and oxidize nearby biomolecules. Rose Bengal was used as photosensitizer due to its attractive photophysical properties (vis absorption, high singlet oxygen generation) and biocompatibility. The polymeric nanoparticles were obtained by radical polymerization using polyvinyl alcohol as a template, showing sizes around 300 nm with negative zeta potential by dynamic light scattering. The singlet oxygen generation was monitored following DPBF consumption and showed to be dependent on the amount of pyridone in the feed of polymers. In addition, the release of singlet oxygen was also dependent on pyridone concentration showing a slower rate constant at 40 % pyridone, while for contents of 10 % and 60 % higher rate constants were observed. The specific interaction of glycopolymers with Concanavalin A was demonstrated by successful agglutination assays, but also a low participation of unspecific interactions for polymers without mannosyl derivatives was observed. On the other hand, the oxidation of amino acids of Concanavalin A was monitored by acrylamide gel electrophoresis. Type I and Type II photosensitization were observed with the formation of dimers and fragments with lower molecular weight, while in dark conditions only products with lower molecular weight were observed, result consistent with singlet oxygen released by pyridone endoperoxides.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125391"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635333","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":"Mn4+-activated Sc-based hexafluoride red phosphor K5Sc3F14: Synthesis, luminescence, and its applications in blue-pump WLEDs","authors":"Zhenjuan Duan ,&nbsp;Shengchun Yang ,&nbsp;Yu Chen ,&nbsp;Yan Zhou ,&nbsp;Kan Hu ,&nbsp;Fangfang Hao ,&nbsp;Yong Liu ,&nbsp;Xujun He ,&nbsp;Xiaodong Wen","doi":"10.1016/j.saa.2024.125382","DOIUrl":"10.1016/j.saa.2024.125382","url":null,"abstract":"<div><div>Due to the advantages of low phonon energy, structural diversity, excellent thermal stability and optical properties, fluoride compounds have sparked considerable research attention. On this foundation, a novel red-emitting phosphor, K₅Sc₃F₁₄:Mn⁴⁺ (abbreviated as KSF:Mn⁴⁺), was successfully designed and synthesized via a conventional co-precipitation process. The phosphor was comprehensively analyzed in terms of its phase, structure, morphology, elemental composition, and optical performance. Under blue light (473 nm) excitation, seven discernible emission peaks appear at 599, 609, 613, 622, 630, 634, and 647 nm, which can be attributed to the ²E_g to ⁴A_2g transition of the Mn⁴⁺ ions. Furthermore, the optimal molar ratio of K₅Sc₃F₁₄:K₂MnF₆ and crystal-field parameters (CFPs) are amply discussed. Ultimately, a warm WLED lamp with a high CRI (Ra = 87.5) and a low CCT (3289 K) was successfully created through the combination of a synthesized KSF:Mn⁴⁺ phosphor and a well-known YAG:Ce³⁺ phosphor, demonstrating that the developed phosphor is an appealing red component for high‐performance warm white illumination.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125382"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142592369","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 novel fluorescent probe with Aggregation-Induced emission characteristics for PTP1B activity sensing and inhibitor screening","authors":"Xiangwei Ma ,&nbsp;Zhenzhong Yang ,&nbsp;Yuanlin Luo ,&nbsp;Zehua Jin ,&nbsp;Jingtao Zou ,&nbsp;Yi Wang ,&nbsp;Xiaoping Zhao","doi":"10.1016/j.saa.2024.125394","DOIUrl":"10.1016/j.saa.2024.125394","url":null,"abstract":"<div><div>Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for the treatment of metabolic diseases such as type 2 diabetes and obesity. In this study, a novel fluorescent probe with aggregation-induced emission (AIE) characteristics was designed and synthesized. Within the fluorescent probe, a tetraphenylethene core is connected to a peptide sequence that can be specifically recognized and hydrolysed by PTP1B. Due to the dephosphorylation of PTP1B, the fluorescent probe exhibited AIE in a turn-on manner, indicating PTP1B activity. This probe was successfully used to detect PTP1B activity in HepG2 cell lysates. Then, a probe-based method was applied to screen for potential PTP1B inhibitors from a natural product library, and three novel PTP1B inhibitors were discovered. These findings indicated that the proposed approach offered a new avenue for discovering potential PTP1B inhibitors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125394"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635374","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":"Simultaneous quantitative analysis of multiple metabolites using label-free surface-enhanced Raman spectroscopy and explainable deep learning","authors":"Xianli Tian ,&nbsp;Peng Wang ,&nbsp;Guoqiang Fang ,&nbsp;Xiang Lin ,&nbsp;Jing Gao","doi":"10.1016/j.saa.2024.125386","DOIUrl":"10.1016/j.saa.2024.125386","url":null,"abstract":"<div><div>Metabolites serve as vital biomarkers, reflecting physiological and pathological states and offering insights into disease progression and early detection. This study introduces an advanced analytical technique integrating label-free Surface-Enhanced Raman Spectroscopy (SERS) with deep learning, and leverages SHAP (SHapley Additive exPlanations) to provide a visual interpretative analysis of the predictive rationale of the deep learning model, facilitating simultaneous detection and quantitative analysis of multiple metabolites. Monolayer silver nanoparticle SERS substrates were fabricated via a triple-phase interfacial self-assembly method, which captured complex spectral information of target metabolites in mixed solutions. A custom-built deep neural network model with multi-channel feature extraction was employed to predict the concentrations of uric acid (R² = 0.976), xanthine (R² = 0.971), hypoxanthine (R² = 0.977), and creatinine (R² = 0.940). The method’s scalability was validated as the performance remained consistent with an increasing number of simultaneous targets. This approach offers a sensitive, cost-effective, and rapid alternative for metabolite analysis, with significant implications for clinical diagnostics and personalized medicine.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125386"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142593501","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":"Application of infrared spectroscopy to study carbon-deuterium kinetics and isotopic spectral shifts at the single-cell level","authors":"Sahand Shams ,&nbsp;Shwan Ahmed ,&nbsp;Daniel Smaje ,&nbsp;Thanyaporn Tengsuttiwat ,&nbsp;Cassio Lima ,&nbsp;Royston Goodacre ,&nbsp;Howbeer Muhamadali","doi":"10.1016/j.saa.2024.125374","DOIUrl":"10.1016/j.saa.2024.125374","url":null,"abstract":"<div><div>Microbial communities play crucial roles in shaping natural ecosystems, impacting human well-being, and driving advancements in industrial biotechnology. However, associating specific metabolic functions with bacteria proves challenging due to the vast diversity of microorganisms within these communities. In the past decades stable isotope probing (SIP) approaches, coupled with vibrational spectroscopy, have emerged as a novel method for revealing microbial metabolic roles and interactions in complex communities. In this study, we employed various combinations of heavy stable isotopes (D, ¹³C, ¹⁵N, and ¹⁸O), to evaluate all possible isotopic spectral shifts in the mid-IR region using Fourier-Transform Infrared (FT-IR) and Optical Photothermal Infrared (O-PTIR) spectroscopy, at both community and single-cell levels. Additionally, we conducted a time-course study to explore the kinetics of C<img>D vibration in <em>Escherichia coli</em> bacteria, allowing time-based sampling and assessment of isotopic labeling kinetics. The FT-IR and O-PTIR, along with the second derivative spectra of <em>E. coli</em> cells cultured in minimal medium supplemented with various combinations of heavy isotopes exhibited notable similarities. Several spectral shifts in primary vibrational peaks were observed due to the incorporation of heavy isotopes into various biomolecules. Remarkably, the incorporation of deuterium into amide groups, resulting in the formation of nitrogen-deuterium bonds, caused a shift in amide A and B into the silent region, overlapping with C<img>D signature peaks. The incorporation of ¹⁸O into the ester group of lipids and the carbonyl group of proteins resulted in a notable shift to the lower wavenumber region. Additionally, the second derivative of FT-IR spectral data highlighted the integration of ¹⁸O into α-helix and β-sheet structures. Furthermore, the spectra, second derivative, and PC-DFA scores and loadings plot of FT-IR data collectively illustrated the practicality of monitoring ¹³C and D incorporation into <em>E. coli</em> bacterial cells within the first 30-min incubation period. The findings of this study suggest that FT-IR and O-PTIR can serve as efficient tools for monitoring the incorporation of heavy isotopes into bacteria at both the population and single-cell levels. Additionally, the SIP approach allowed us to assign two new deuterium-associated vibrational peaks to their corresponding functional groups, which to the best of our knowledge have not been reported previously.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125374"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142635386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel terpene-BODIPY conjugates based fluorescent probes: Synthesis, spectral properties, stability, penetration efficiency into bacterial, fungal and mammalian cells","authors":"Galina B. Guseva ,&nbsp;Yuliya V. Eremeeva ,&nbsp;Alexander A. Ksenofontov ,&nbsp;Elena V. Antina ,&nbsp;Ilmir R. Gilfanov ,&nbsp;Svetlana A. Lisovskaya ,&nbsp;Elena Y. Trizna ,&nbsp;Airat R. Kayumov ,&nbsp;Olga B. Babaeva ,&nbsp;Sergei V. Boichuk ,&nbsp;Pavel D. Dunaev ,&nbsp;Vladimir V. Klochkov ,&nbsp;Ilfat Z. Rakhmatullin ,&nbsp;Liliya E. Nikitina","doi":"10.1016/j.saa.2024.125387","DOIUrl":"10.1016/j.saa.2024.125387","url":null,"abstract":"<div><div>The design of fluorescent probes based on biocompatible luminophores for medical diagnostics is one of the rapidly developing areas worldwide. Here, we report the synthesis of a novel BODIPYs containing a propanoic acid residue at the <em>α</em>-position of one of the pyrrole rings conjugated to (+)-myrtenol or thiotherpenoid. Both conjugates are quite photostable (t_1/2 ∼ 40 h) and exhibit high fluorescence efficiency (<em>φ</em>^fl ∼ 77–90 %). The advantage of the newly synthesized terpene-BODIPY conjugates lies in their stability and absence of fluorescence quenching over a wide pH range (1.65–9.18). Moreover, the affinity of the conjugates for lipid biostructures was significantly improved compared to the original <em>α</em>-BODIPY carboxylic acid. As opposed to unconjugated BODIPY, which shows negligible activity against any cell type used in the study, the luminophores with either (+)-myrtenol or thioterpenoid effectively stained the membranes of Gram-positive bacteria, while Gram-negative bacteria were not stained. In eukaryotic cells, both conjugates readily stained organelles, but not the cell and nuclear membranes, suggesting these compounds as tools for differential staining of microbes or cell structures. Taken together, our data demonstrates that conjugation of BODIPY to terpenoids significantly improves the fluorescence abilities and modulates the selectivity of the conjugates against various cells.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125387"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607845","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 the binding mechanism of ergothioneine to human serum albumin: Multi-spectroscopy, molecular docking and molecular dynamic simulation","authors":"Xiaohui Meng ,&nbsp;Zhangchen Xia ,&nbsp;Junwen Cheng ,&nbsp;Yanbin Wang ,&nbsp;Xueyong Ren ,&nbsp;Liang He ,&nbsp;Dan Liu","doi":"10.1016/j.saa.2024.125368","DOIUrl":"10.1016/j.saa.2024.125368","url":null,"abstract":"<div><div>Ergothioneine (EGT) has attracted great attention due to its extremely potent antioxidant properties, universally acknowledged as ‘longevity vitamin’. In order to comprehensive understanding of its pharmacodynamics and pharmacokinetics, the binding mechanism of EGT with human serum albumin (HSA) was clarified by cutting-edged multi-spectroscopic approaches and <em>in silico</em> molecular docking coupled with molecular dynamic simulation. Our fluorescence quenching results revealed that the binding of EGT to HSA was in a static quenching mode validated by the descending Stern–Volmer constant (<em>K</em>_sv) values (2.82, 2.36, 1.48 × 10⁴ L mol⁻¹) and biomolecular quenching rate constant (<em>K</em>_q) values (2.82, 2.36, 1.48 × 10¹² L mol⁻¹) at 298 K, 305 K, and 310 K, respectively. van’t Hoff criterion revealed the combination of EGT with HSA was a spontaneous exothermic process (Δ<em>G</em> = −24.16 kJ mol⁻¹) <em>via</em> hydrogen bonding and van der Waals force interactions (Δ<em>H</em> = −60.25 kJ mol⁻¹, Δ<em>S</em> = −129.44 J mol⁻¹ K⁻¹) at 310 K. The analysis of UV–vis absorption spectrum, synchronous fluorescence spectrum, three-dimensional fluorescence spectrum and circular dichroism indicated the addition of EGT affected the microenvironment of Trp214 and rearranged the structure of HSA. The binding replacement assay interpreted their binding site was near the subdomain IIA of HSA (Sudlow’s site I), which was intuitively exhibited by molecular docking. In addition of obvious van der Wall forces, attractive charge and Pi-alkyl interactions, the chiral betaine group (N⁺(CH₃⁺)₃) in the side chain of EGT was inclined to form hydrogen bonds with Lys199, Ser287 and Arg257 in the hydrophobic cavity of albumin. Moreover, the dynamic simulation reinforced the equilibrium and stability of formed docking complex by four indicators (RMSD, RMSF, Rg, SASA) within 100 ns.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"327 ","pages":"Article 125368"},"PeriodicalIF":4.3,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578102","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}