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The one-third octave band (1/3-octave-band) is the most important output item in noise spectrum analysis, which can reflect the frequency characteristics of the noise. At present, the most used 1/3-octave-band algorithms in engineering are the digital bandpass filter bank method and the fast Fourier transform (FFT) analysis method. To compare and evaluate the applicability of these two typical algorithms in power grid environmental noise dominated by low-frequency noise, this paper conducts detailed simulation test research from relative attenuation test, performance test, and prototype test at the AC UHV base of China Electric Power Research Institute. It is found that the FFT analysis method has advantages in suppressing spectrum leakage, thereby ensuring the accuracy of spectrum analysis, but the relative attenuation value of the spectrum at low frequency (31.5 Hz) and high frequency (5000 Hz) cannot meet IEC 61260-1-2014 required class 1 requirements, and when analyzing the noise emitted by the UHV base, the analysis results of some bands have a large deviation compared with BK connect software, and the maximum is -6.09 dB. In contrast, no matter whether the center frequency is low or high, the relative attenuation of the spectrum of the digital bandpass filter bank method can always meet the provisions of IEC, and when analyzing the noise emitted by the UHV base, the analysis result is consistent with the BK connect software as well, indicating that the digital bandpass filter bank method has better applicability when applied to the low-frequency noise scenes.

Bisdemethoxycurcumin (BDMC), a demethoxy derivative of curcumin, has garnered interest for its potential anti-tyrosinase properties, which are crucial for applications in food preservation and cosmetic industries. Despite its recognized bioactive effects, the detailed inhibitory action and interaction of BDMC on tyrosinase and its application in anti-browning processes remain unclear. This study aims to dissect the molecular interactions of BDMC with tyrosinase, elucidate its inhibition mechanism, and assess its efficacy in preventing browning, thereby underpinning its potential as a natural anti-browning agent. Employing a battery of spectroscopic techniques, we characterized the interaction of BDMC with tyrosinase. The anti-browning properties of BDMC were evaluated on fresh-cut apples, and its effect on enzymatic activities related to browning was also investigated. The results indicate that BDMC interacts with tyrosinase in a reversible mixed-type inhibition manner with an IC 50 value of 12.5 ± 0.2 μM. Surface Plasmon Resonance (SPR) results indicated that BDMC presented good binding affinity toward tyrosinase. Fluorescence quenching results showed that BDMC could quench the fluorescence of tyrosinase in a static process. Synchronous fluorescence, circular dichroism spectra, and three-dimensional fluorescence results indicated that interaction of BDMC against tyrosinase resulted in changes of tyrosinase on microenvironment and conformation, thus causing decrease of tyrosinase activity. Copper-chelating results presented that BDMC could chelate to copper with stoichiometric ratio of 1: 2. Molecular docking provided intricate details of how BDMC interacted with tyrosinase. Moreover, BDMC exhibited anti-browning capability on fresh cut apples, and could regulate PPO, POD, and APX activities. The comprehensive analysis proposed in this study consolidated the theoretical basis of BDMC as a tyrosinase inhibitor and supported its potential anti-browning application., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Catechins compounds from tea have demonstrated significant inhibitory effects on xanthine oxidase (XOD). However, the precise inhibitory mechanisms of the main catechins on XOD remain to be fully elucidated. This study explored the inhibition mechanisms and binding characteristics of five catechins (GC, EGC, EC, EGCG, and ECG) on XOD through a combination of inhibition kinetics, multi-spectroscopy analysis, molecular docking, and dynamics simulations. Among the catechins, EGCG and ECG exhibited the most potent inhibitory activities against XOD. All five catechins were found to exhibit mixed inhibition, affecting the hydrophobic groups and secondary structure of XOD predominantly through hydrophobic interactions and hydrogen bonding. Molecular dynamics simulations revealed that a 3,4,5-trihydroxybenzoic acid moiety at C 3 position significantly enhances the binding affinity of EGCG and ECG to XOD. Additionally, the decrease of β-sheet and random coil induced by EGCG and ECG was found to be crucial for enhancing inhibitory activity of XOD. In vitro cell experiments showed that EGCG and ECG significantly reduced high uric acid levels of BRL-3A cell. This study elucidates the inhibitory mechanisms of catechins on XOD, paving the way for their application as XOD inhibitors to combat hyperuricemia., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Tetrahydrocurcumin (THC), as a novel food supplement, has generated significant interests for its potential impact on health and nutrition. Pepsin serves as the primary enzyme involved in the digestive mechanism. This research investigated the conformational and functional alterations of pepsin induced by THC using multispectral techniques and computer simulations. The results showed that THC enters the cavity of pepsin, in which hydrophobic forces play a major role. The binding constant is 1.044 × 10 4  M -1 at 310 K. The upregulation or downregulation effect of THC on pepsin activity depends on its concentration. Molecular docking outcomes indicated that THC was encapsulated by various amino acids and established H-bonds with Tyr189 and Ser294, revealing that hydrogen bonds also contribute to maintaining the stability of THC-pepsin complex. In addition, the altered activity of pepsin may be related to the interaction between THC and the amino acids at the active site (Asp32) according to energy contribution results. 3D fluorescence spectroscopy, CD spectra and molecular dynamic simulations show that THC causes conformational changes in pepsin. The existence of THC makes pepsin structure to be less dense, leading to the decrease of energy traps. This suggests that pepsin becomes conformationally more suitable to bind to THC., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

4-Fluoro-N-(thiazol-2-yl)benzenesulfonamide (3) is a novel fluorinated compound, containing various biological activities. Therefore, absorption spectroscopy, fluorescence quenching, molecular docking, and molecular simulation were employed to investigate the interaction between 3 and human serum albumin (HSA). Firstly, compound 3 meets all criteria for drug-likeness prediction. UV absorption spectra revealed the interaction of 3 with HSA altered the microenvironment of protein, as well as circular dichroism spectroscopic analysis indicated slightly conformational changes and a reduction in α-helical content. The binding parameters of the HSA-3 complex suggested that fluorescence quenching is driven by combined static and dynamic processes. Additionally, the stability of the complex is attributed to conventional hydrogen and hydrophobic bonding interactions. Furthermore, esterase-like activity indicated that the binding of 3 might disrupt HSA's bond networks, leading to structural alterations. Consequently, the strong binding constant (K a  ≈ 1.204 × 10 6  M - 1 ) aligns with the predicted unbound fraction (0.28) in serum, indicating that thiazole 3 has good bioavailability in plasma and can be effectively transported to target sites, thereby exerting its pharmaceutical effects. However, careful dosage management is essential to prevent potential adverse effects. Overall, these findings highlight the potential of 3 as a therapeutic agent, emphasizing the need for further research to optimize its uses., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Trazodone (TZD) is an antidepressant drug used to treat major depressive and sleeping disorders. Elevated doses of trazodone are associated with central nervous system depression, which manifests as nausea, drowsiness, confusion, vertigo, exhaustion, etc. To develop a clinically viable active pharmaceutical compound with minimal adverse effects, it is imperative to possess a comprehensive knowledge of the drug's action mechanism on DNA. Hence, we investigate the mode of interaction between trazodone and DNA utilizing various spectroscopic and computational techniques. Studies using UV-vis titration showed that the DNA and trazodone have an effective interaction. The magnitude of the Stern-Volmer constant (K SV ) has been calculated to be 5.84 × 10 6  M -1 by the Lehrer equation from a steady-state fluorescence study. UV-vis absorption, DNA melting, dye displacement, and circular dichroism studies suggested that trazodone binds with DNA in minor grooves. Molecular docking and molecular dynamic simulation demonstrated that the TZD-DNA system was stable, and the mode of binding was minor groove. Furthermore, ionic strength investigation demonstrates that DNA and trazodone do not have a substantial electrostatic binding interaction., Competing Interests: Declaration of competing interest The authors declare no competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

The adventitious root formaton (ARF) in excised plant parts is essential for the survival of isolated plant fragments. In this study, we explored the complex mechanisms of ARF in Larix kaempferi by conducting a comprehensive proteomic analysis across three distinct stages: the induction of adventitious root primordia (C1, 0-25 d), the formation of adventitious root primordia (C2, 25-35 d), and the elongation of adventitious roots (C3, 35-45 d). We identified 1976 proteins, with 263 and 156 proteins exhibiting increased abundance in the C2/C1 and C3/C2 transitions, respectively. In contrast, a decrease in the abundance of 106 and 132 proteins suggests a significant demand for metabolic processes during the C2/C1 phase. The abundance of IAA-amino acid hydrolase and S-adenosylmethionine synthase were increased in the C2/C1 phase, underscoring the role of auxin in adventitious root induction. The decrease in abundance of photosynthesis-related proteins during the C2/C1 phase highlights the significance of initial light conditions in adventitious root induction. Moreover, variation in cell wall synthesis and metabolic proteins in the C2/C1 and C3/C2 stages suggests that cell wall metabolism is integral to adventitious root regeneration. Gene Ontology enrichment analysis revealed pathways related to protein modification enzymes, including deubiquitinases and kinases, which are crucial for modulating protein modifications to promote ARF. Furthermore, the increased abundance of antioxidant enzymes, such as peroxidases and glutathione peroxidases, indicates a potential approach for enhancing ARF by supplementing the culture medium with antioxidants. Our study provides insights into metabolic changes during ARF in L. kaempferi, offering strategies to enhance adventitious root regeneration. These findings have the potential to refine plant propagation techniques and expedite breeding processes. SIGNFICANCE: The main challenge in the asexual reproduction technology of Larix kaempferi lies in adventitious root formation (ARF). While numerous studies have concentrated on the efficiency of ARF, proteomic data are currently scarce. In this study, we collected samples from three stages of ARF in L. kaempferi and subsequently performed proteomic analysis. The data generated not only reveal changes in protein abundance but also elucidate key metabolic processes involved in ARF. These insights offer a novel perspective on addressing the challenge of adventurous root regeneration., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Efficient harnessing of heavy metal pollution is an urgent environmental task. Herein, magnetic bio adsorbent (MB) based on Fe 3 O 4 -chitosan-graphene oxide composite was fabricated via one step co-precipitation for adsorptive remediation of Cu(II). Remediation efficiency was evaluated by batch adsorption, meanwhile adsorption mechanism was elucidated by spectroscopic tests (XPS, UV-Vis absorption and fluorescent emission spectra), statistical physics formalism, isotherm and kinetic fittings. Results show, MB reaches adsorption percent and quantity of 87.61 % and 350.43 mg·g -1 for Cu(II) in 30 min. By virtue of paramagnetism, MB can be readily recovered with a permanent magnet for easy regeneration and cyclic use, thereby retaining adsorption quantity 279.99 mg·g -1 at the fifth cycle. The Freundlich and pseudo second order model satisfactorily describes the adsorption, designating chemical interaction as the rate limiting step. Statistical physics calculation suggests two points. (1) Multi-ionic adsorption mechanism with exothermic, spontaneous and energy lowering feature. (2) Density of adsorption sites increases with temperature, resulting in improved adsorption capacity. Spectroscopic analysis confirms the involvement of CO, CO, -NH 2 in Cu(II) uptake via electron donation. These explorations contribute with novel theoretical illumination for understanding both the thermodynamic feature and atomic scale mechanism of common pollutants adsorption by bio adsorbent like Fe 3 O 4 -chitosan-graphene oxide., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Understanding of energetics of interactions between drug and protein is essential in pharmacokinetics and pharmacodynamics study. The binding affinity (K) helps in investigating how tightly or loosely drug is bound to protein. The binding, displacement, conformational change and stability study of drugs- gentamicin (GM), 5-fluorouracil (5FU), oxytetracycline (OTC) and rolitetracycline (RTC) with bovine serum albumin (BSA) has been carried out in presence of each other drug by fluorescence, UV-visible spectroscopy, molecular docking, circular dichroism techniques and thermal denaturation method. The site marker study and docking methods have confirmed that 5FU and GM are able to bind at site 1 and OTC and RTC at site II of BSA. The order of their binding affinities with BSA for the binary system were as GM <5FU < OTC < RTC with the order of 10 2  < 10 3  < 10 5  < 10 5-6  M -1 . The displacement study has shown that higher affinity drug decreases the equilibrium constant of another drug already in bound state with BSA if both these drugs are having the same binding site. Therefore 5FU, GM (binding site 1) drugs were not able to displace OTC and RTC (binding site 2) and vice-versa as they are binding at two different sites. The binding constant values were found to be decreasing with increasing temperature for all the systems involved which suggests static or mixed type of quenching, however can only confirmed with the help of TCSPC technique. The ΔG 0 (binding energy) obtained from docking method were in accordance with the ITC method. From molecular docking we have determined the amino acid residues involved in binding process for binary and ternary systems by considering first rank minimum binding energy confirmation. From CD it has been observed that RTC causes most conformational change in secondary and tertiary structure of BSA due to the presence of pyrrole ring. OTC-RTC with higher affinity showed highest melting temperature T m values while low affinity drugs in (5FU-GM) combination showed lowest T m value. 5FU showed large endothermic denaturation enthalpy ΔH d 0 due to the presence of highly electronegative fluorine atom in the pyridine analogue., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Indole-based bis-acylhydrazone compounds can inhibit the activity of α-glucosidase and control the concentration of blood glucose. In this paper, the characteristics of three indole-based bis-acylhydrazone compounds with different inhibitory activities of α-glucosidase as well as the interaction with α-glucosidase were studied by experiments and computational simulation techniques. Enzyme kinetic and spectral experiments showed that the indole-based bis-acylhydrazone compounds were able to inhibit enzyme activity through mixed inhibition dominated by competitive inhibition, and during the binding reaction, indole-based bis-acylhydrazone compounds can quench the intrinsic fluorescence of α-glucosidase through static quenching and an aggregation of the indole-based bis-acylhydrazone with α-glucosidase produces a stable complex with a molar ratio of 1:1, and the combination of indole-based bis-acylhydrazone compounds could lead to slight change in the conformation of α-glucosidase. The theoretical simulation demonstrated that the stability of the complex systems was positively correlated with the inhibitory activity of indole-based bis-acylhydrazone compounds, and the indole-based bis-acylhydrazone compounds occupied the active site in the multi-ligand system, resulting in a significant decrease in the binding ability of starch to active amino acids. These results suggested that indole-based bis-acylhydrazone compound was expected to be a new type of α-glucosidase inhibitor., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

As an important component ofbiogeochemical cyclein coastal ecosystems, sediments are the sink of heavy metals. Therefore, distribution and dynamics of heavy metals in sediments could assess ecological quality and predict ecological risks. In the new era, rapid and green technology are highly needed, especially that could determine multi-parameters simultaneously. Here, we explored a new method to rapidly determine concentrations of heavy metals in sediments by visible and near infrared reflectance spectroscopy (VIRS).We sampled sediments in the Jiaozhou Bay, China, collected their reflectance spectra, and measured concentrations of four heavy metals (As, Cr, Cu, and Zn). Heavy metal models were established and evaluated using substances highly correlated with heavy metals. This study provides an effective reference for rapid analysis of As, Cr, Cu, and Zn simultaneously in sediments, at least in the Jiaozhou Bay, and for ecological environment protection and resource development of the Jiaozhou Bay., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

The fundamental binding of single-stranded (ssDNA) and double-stranded DNA (dsDNA) with graphene oxide-Ag nanocomposites (GO-AgNCPs) has been systematically investigated by multi spectroscopic methods, i.e. ultraviolet-visible (UV-vis) absorption, fluorescence spectroscopy, and circular dichroism (CD). The experimental and theoretical results demonstrate that both ssDNA and dsDNA can be adsorbed onto the GO-AgNCPs surface. All of the evidence indicated that there were relatively strong binding of ssDNA/dsDNA with GO-AgNCPs. The article compares the differences in binding between the two types of DNA and the nanomaterials using spectroscopic and thermodynamic data. UV-vis absorption spectroscopy experiments indicate that the characteristic absorbance intensity of both ss DNA and ds DNA increases, but the rate of change in absorbance is different. The fluorescence results revealed that ss/dsDNA could interact with the GO-AgNCPs surface, in spite of the different binding affinities. The K a value of ssDNA binding with GO-AgNCPs is greater than that of dsDNA at each constant temperature, indicating that the affinity of dsDNA toward GO-AgNCPs is comparatively weak. Molecular docking studies have corroborated the mentioned experimental results. The calculated thermodynamic parameters showed that the binding process was thermodynamically spontaneous, van der Waals force and hydrogen bonding played predominant roles in the binding process. The mechanism of ss/ds DNA binding with GO-AgNCPs was also investigated, and the results indicated that GO-AgNCPs directly binds to the minor groove of ss/ds DNA by replacing minor groove binders., Competing Interests: Declaration of competing interest The authors declare no conflicts of interest., (Copyright © 2024 Elsevier B.V. All rights reserved.)

In this paper, the interaction of three berberine mid-chain fatty acid salts ([BBR][FAs]), viz. berberine caproate ([BBR][CAP]), berberine heptylate ([BBR][HEP]) and berberine octoate ([BBR][OCT]), with bovine serum albumin (BSA) was studied by means of UV-visible absorption spectroscopy, fluorescence spectroscopy, fourier transform infrared spectroscopy (FT-IR) and molecular docking techniques. Fluorescence experiments revealed that three berberine salts quench the fluorescence of BSA by static quenching mechanism resulted from a stable [BBR][FAs]-BSA complex formation. The stoichiometric numbers of [BBR][FAs]-BSA complexes were found to be 1:1. Synchronous and three-dimensional fluorescence spectra as well as FT-IR demonstrated that the binding of [BBR][FAs] altered the microenvironment and conformation of BSA. The binding average distance from [BBR][FAs] to BSA (3.2-3.5 nm) was determined according to Förster energy transfer theory. Site probe investigation showed that [BBR][FAs] bound to BSA active site I (sub-domain IIA). The binding promotes the esterase-like activity of BSA. The molecular docking results confirmed the fluorescence competition findings and provided the type of binding forces. Furthermore, the relationship between the anionic chain length of [BBR][FAs] and the interaction was explored, and the positive correlation was found., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the results reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Five undescribed elesesterpenes L-U, along with nine known 3,4-seco-lupane-type triterpenoids were isolated from the leaves of Eleutherococcus sessiliflorus (Rupr. & Maxim.) S. Y. Hu. Elesesterpene L-S, and U were lupane-type triterpenoids, whereas elesesterpene T was an oleanane-type triterpenoid, probably artifact, as suggested by LC-MS analysis. Out of the nine known compounds, five were initially identified in E. sessiliflorus. Moreover, their structures were definitively determined using spectroscopic analyses, and the absolute configurations of elesesterpenes L-M and sachunogenin 3-O-glucoside were clarified using X-ray crystallographic techniques. The absolute configuration of elesesterpene T was determined by measuring and calculating its ECD. In addition, all compounds were tested to examine their ability to inhibit the proliferation of HFLS-RA cells induced by TNF-α in vitro. Elesesterpene M, chiisanogenin, chiisanoside, and 3-methylisochiisanoside significantly inhibited HFLS-RA proliferation., Competing Interests: Declaration of competing interest All authors have read and approved this version of the article, and due care has been taken to ensure the integrity of the work. This article or anyone with similar content has not been submitted to any other journal. No conflict of interest exists in the submission of this manuscript., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

In the intricate web of ecological relationships, pollinators such as the Italian honeybee (Apis mellifera) play a crucial role in maintaining biodiversity and agricultural productivity. This study focuses on the interactions between three neonicotinoid compounds and the honeybee's chemosensory protein 3 (CSP3), a key player in their olfactory system. Employing advanced spectroscopic techniques and molecular modeling, we explore the binding dynamics and conformational changes in CSP3 upon exposure to these pesticides. The research reveals that all three neonicotinoids considerably quench CSP3's fluorescence through a dynamic and static mixing mechanism, indicating a strong binding affinity, predominantly driven by hydrophobic interactions. UV-visible absorption, synchronous fluorescence, and 3D fluorescence spectra support slight changes in the microenvironment around the aromatic amino acids of CSP3. Circular dichroism spectra indicate a reduction in CSP3's α-helix content, suggesting structural alterations. Molecular docking and dynamics simulations further elucidate the binding modes and stability of these interactions, highlighting the role of specific amino acids in CSP3's binding cavity. Findings provide critical insights into molecular mechanisms by which neonicotinoids may impair honeybee chemosensory function, offering implications for designing safer pesticides and understanding the broader ecological impact of these chemicals on pollinator health., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Among the most prevalent and detrimental bacteria causing urinary tract infections (UTIs) is Klebsiella (K.) pneumoniae. A rapid determination of its antibiotic susceptibility can enhance patient treatment and mitigate the spread of resistant strains. In this study, we assessed the viability of using infrared spectroscopy-based machine learning as a rapid and precise approach for detecting K. pneumoniae bacteria and determining its susceptibility to various antibiotics directly from a patient's urine sample. In this study, 2333 bacterial samples, including 636 K. pneumoniae were investigated using infrared micro-spectroscopy. The obtained spectra (27996spectra) were analyzed with XGBoost classifier, achieving a success rate exceeding 95 % for identifying K. pneumoniae. Moreover, this method allows for the simultaneous determination of K. pneumoniae susceptibility to various antibiotics with sensitivities ranging between 74 % and 81 % within approximately 40 min after receiving the patient's urine sample., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

One special variety of Burmese amber is "chameleon" amber, named for the bluish-green colour that appears to float on its surface. This material is found in the famous Tengchong market in Yunnan Province, China's largest Burmese amber market. Its bodycolour ranges from golden brown to brownish-red or even red. When exposed to sunlight or strong white light against a black background, its surface shows a uniform green colour. This research presents the gemological properties, spectral characteristics and organic components of Burmese 'chameleon' amber. Three-dimensional (3D) fluorescence spectra showed that Burmese 'chameleon' amber had fluorescence centres near 433, 465 and 470 nm, and the excitation wavelengths of the fluorescence centres of Burmese 'chameleon' amber were shifted from the ultraviolet region (380 ± 10 nm) to the visible region (410 ± 10 nm), with the emission wavelengths concentrated at the bluish-green region. Through the colour simulation and superimposition, the phenomenon of floating bluish-green fluorescence colour of Burmese 'chameleon' amber is not only derived from bluish-green fluorescence centres, but also enhanced by the mixture of surface fluorescence and its bodycolour. Headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) analysis demonstrated the variety of aromatic compounds in Burmese 'chameleon' amber was related to geological process and the presence of fluorescence components. The high-performance liquid chromatography-fluorescence detector obtained some fluorescent aromatics, particularly benzo[a]anthracene with yellowish-green fluorescence, which is responsible for the fluorescence characteristics of Burmese 'chameleon' amber., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024. Published by Elsevier B.V.)

Oleogel represents a promising healthier alternative to act as a substitute for conventional fat in various food products. Oil selection is a crucial factor in determining the technological properties and applications of oleogels due to their distinct fatty acid composition, molecular weight, and thermal properties, as well as the presence of antioxidants and oxidative stability. Hence, the relevance of monitoring oleogel properties by non-destructive, eco-friendly, portable, fast, and effective techniques is a relevant task and constitutes an advance in the evaluation of oleogels quality. Thus, the present study aims to classify oleogels rapidly and reliably, without the use of chemicals, comparing two handheld near infrared (NIR) spectrometers and one portable Raman device. Furthermore, two different multivariate methods are compared for oleogel classification according to oil type. Three types of oleogels were prepared, containing 95 % oil (sunflower, soy, olive) and 5 % beeswax as a structuring agent, melted at 90 °C. Polarized light microscopy (PLM) images were acquired, and fatty acid composition, peroxide index and free fatty acid content were determined using official methods. A total of 240 oleogel and 92 oil spectra were obtained for each instrument. After spectra pretreatment, Principal Component Analysis (PCA) was performed, and two classification methods were investigated. The Data Driven - Soft Independent Modelling of Class Analogy (DD-SIMCA) and Partial Least Squares Discriminant Analysis (PLS-DA) models demonstrated 95 % to 100 % of accuracy for the external test set. In conclusion, the use of vibrational spectroscopy using handheld and portable instruments in tandem with chemometrics showed to be an efficient alternative for classifying oils and oleogels and could be extended to other food samples. Although the classification of vegetable oils by NIR is widely used and known, this work proposes the classification of different types of oil in oleogel matrices, which has not yet been explored in the literature., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Nanoparticle-enhanced laser-induced breakdown spectroscopy and Tag-LIBS are two approaches that have been shown to significantly enhance LIBS sensitivity and specificity. In an effort to combine both of these approaches, we have initiated a study on the effect of the presence of Silver nanoparticle concentrations on Europium (Eu) and Ytterbium (Yb) LIBS signals. These elements are part of metal-loaded polymers conjugated to antibodies. We observe a signal enhancement of the emission lines of about 10 and 12 times for the Europium and Ytterbium lines. This study shows that Europium and Ytterbium are enhanced differently; Europium shows enhancement for both neutral and ionized species while the Ytterbium shows enhancement only for ionized species. Additionally, we found that NPs at 0.1 mg/mL and 0.05 mg/mL achieved maximum enhancement for Eu and Yb, respectively. Based on our findings, the temperature and electron density of Eu and Yb are not significantly different for NPs concentrations, but the total signal intensity is significantly higher for optimum NP concentrations for both Eu and Yb., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Electrochemiluminescence (ECL) is widely applied as a reliable tool in clinical diagnosis, including immunoassays, cancer biomarker detection, etc. Metal complexes with emission in the near-infrared (NIR) range possess distinct features such as high transmission and minimal tissue auto-absorption, making them versatile for applications in biosensing and other fields. Through ECL spectral studies of an O-linked nonaromatic benzitripyrrin (C^N^N^N) macrocyclic palladium complex (Pd1) with multiple pyrrole structures, we observed emission peaks from the Q x (0,0) and its vibronic Q x (0,1) bands during both photoluminescence (PL) and ECL. Notably, the emission from the Q x (0,1) band was significantly enhanced in the ECL spectrum, demonstrating higher selectivity for near-infrared light at 743 nm. In the ECL annihilation pathway, the appearance of ECL signals showed a strong correlation with the redox processes of the tri-pyrrin structure, revealing a cyclic tri-pyrrin ligand-centered nature with contributions from the metal center. Upon the introduction of tripropylamine (TPrA) and benzoyl peroxide (BPO) coreactants, the ECL signals exhibited enhancements ranging from several hundred to tens of times. Various reaction routes within different coreactant systems are extensively discussed. Additionally, the absolute quantum efficiencies of the Pd1/TPrA coreactant system were determined, showing efficiencies of 0.0032% ± 0.0005% and 0.000074% ± 0.000016% during pulsing and CV scan processes, respectively. This work addresses gaps in the study of palladacycle complexes in ECL and provides insights into the design of NIR luminescent structures that contribute to the fast screening and deep tissue penetration bioimaging techniques., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier Inc.)

Along with the United States Pharmacopeia (USP) chapters 232 and 233 regarding elemental impurities in pharmaceutical products, new challenges have been imposed in terms of sample preparation procedures prior to inductively coupled plasma mass spectrometry analysis, considering the matrix complexities. As so, a new microextraction procedure assisted by ultrasound using a cup-horn sonoreactor, minimal reactants, and sample was proposed and validated according to USP. The procedure was optimized with samples of milled tablets and 3 different acid mixtures (HNO 3 , 3HNO 3 :1HCl, and 9HNO 3 :1HF) and it was compared with microwave-assisted acid digestion. In the validation step, recoveries ranging from 85 to 120 % and RSD below 10 % were obtained for 22 analytes (except Ag and Pt) with satisfactory linearity and good sensitivity. The method was then applied for 37 samples of antidepressants, which presented trace levels of As, Ba, Cd, Co, Cr, Cu, Ni, Pb, Pd, Sn, and V., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Clesia Cristina Nascentes reports equipment, drugs, or supplies were provided by Federal Police. Clesia Cristina Nascentes reports a relationship with Nortec Química SA that includes: consulting or advisory., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Diabetes mellitus is characterized by hyperglycemia that makes insulin more prone to glycation and form advanced glycation end products (AGEs). Here, we report the effect of glyoxal (GO) on the formation of AGEs using human insulin as model protein and their structural modifications. The present investigation also reports the anti-AGE potential of Heliotropium bacciferum (Leaf) extracts. The phytochemical analysis of H. bacciferum revealed that free phenolic extract contains higher amount of total phenolic (3901.58 ± 17.06 mg GAE/100 g) and total flavonoid content (30.41 ± 0.32 mg QE/100 g) when compared to bound phenolic extract. Naringin and caffeic acid were identified as the major phenolic ingredients by UPLC-PAD method. Furthermore, bound phenolics extract showed significantly higher DPPH and superoxide radicals scavenging activity (IC 50 17.53 ± 0.36 μg/mL and 0.306 ± 0.038 mg/ mL, respectively) (p ≤ 0.05). Besides, the bound phenolics extract also showed significant (p ≤ 0.05) chelating power (IC 50 0.063) compared to free phenolic extract. In addition, bound phenolic extract could efficiently trap GO under physiological conditions. Spectroscopic investigation of GO-modified insulin illustrated changes in the tertiary structure of insulin and formation of AGEs. On the other hand, no significant alteration in secondary structure was observed by far UV-CD measurement. Furthermore, H. bacciferum extract inhibited α-glucosidase activity and AGEs formation implicated in diabetes. Molecular docking analysis depicted that GO bind with human insulin in both chains and forms a stable complex with TYR A: 14, LEU A:13, ASN B:3, SER A:12 amino acid residues with binding energy of - 2.53 kcal/mol. However, caffeic acid binds to ASN A:18 and GLU A:17 residues of insulin with lower binding energy of -4.67 kcal/mol, suggesting its higher affinity towards human insulin compared to GO. Our finding showed promising activity of H. bacciferum against AGEs and its complications. The major phenolics like caffeic acid, naringin and their derivatives could be exploited for the drug development for management of AGEs in diabetes., Competing Interests: Declaration of competing interest The authors declare no competing interests., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Alcohol dehydrogenase (ADH) is one of the pivotal enzymes for alcohol metabolism, which plays an important role in many physiological processes. In this study, the activation effects of epigallocatechin-3-O-gallate (EGCG) on ADH and the characteristics of the interaction were investigated via biochemical method, spectroscopy methods, and molecular docking. The results demonstrated that EGCG significantly increased the catalytic activity of ADH with a 33.33% activation rate and that EGCG blending slightly altered the microenvironment surrounding ADH aromatic amino acids, with an increase in the quantity of β-sheet and a decrease in the α-helix. Through the thermal stability analysis, it is further shown that the interaction of the two affects the intra-molecular hydrogen bond formation of the protein, and the conformation is partially extended. Besides, a total of 8 residues in ADH participated in the docking with EGCG, among which Asp-227, Lys-231, Glu-234, Gly-365 and Glu-366 participated in the formation of hydrogen bonds. At the same time, EGCG and amino group of Lys-231 form a noncovalent bond through cation-π interaction. In particular, hydrogen bonding was beneficial to keep the stability of EGCG-ADH, which was the primary driver of ADH activity activation. The results supply a new way for EGCG to activate ADH and a theoretical basis for the development of anti-alcoholism products., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

In this study, the effect of different numbers of Li + interacting with various sites of DNA base pairs (adenine-thymine (AT) and cytosine-guanine (GC)) on the base pair structures, the strength of hydrogen bonding between the bases, and spectroscopic properties (IR and absorption spectra) of the base pairs was investigated. Two quantum computational analyses, the natural bonding orbitals (NBO) and the quantum theory of atoms in molecules (QTAIM), were used to follow the change in the strength of hydrogen bonds between the bases in each pair. The type of base pair's site interacting with Li + showed different effects on the change in the strength of the hydrogen bonds between the bases. The IR and absorption spectra of the lithiated base pairs were calculated and compared with those of bare base pairs. This comparison provided the changes in the spectra as a fingerprint for the structural identification of different lithiated base pairs. Also, the determination of the change in the strength of hydrogen bonds in the lithiated base pairs compared to their bare base pairs. In the other part of this study, the effect of the hydration of the attached Li + in the structure of lithiated base pairs on the strength of their hydrogen bonds and spectra was investigated., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Meat discoloration starts at the interface between the bright red oxymyoglobin layer and the interior deoxymyoglobin layer. Currently, limited tools are available to characterize myoglobin forms formed within the sub-surface of meat. The objective was to demonstrate a needle-probe based single-fiber reflectance (SfR) spectroscopy approach for characterizing sub-surface myoglobin forms of beef psoas major muscles during retail storage. A 400-μm fiber was placed in a 17-gauge needle, and the assembly was inserted into the muscle at five depths of 1 mm increment and 1 cm lateral shift. Metmyoglobin content increased at all depths during display and content at 1 mm was greater compared to that of 2 to 5 mm depth. The a* values decreased (P < 0.05) during retail display aligning with the sub-surface formation of metmyoglobin. In summary, the results suggest that needle-probe SfR spectroscopy can determine interior myoglobin forms and characterize meat discoloration., Competing Interests: Declaration of competing interest None., (Copyright © 2024. Published by Elsevier Ltd.)

Liquid biopsy is a very topical issue in clinical diagnostics research nowadays. In this study, we explored and compared various analytical approaches to blood plasma analysis. Finally, we proposed a comprehensive procedure, which, thanks to the utilization of multiple analytical techniques, allowed the targeting of various biomolecules in blood plasma reflecting diverse biological processes underlying disease development. The potential of such an approach, combining proteomics, metabolomics, and vibrational spectroscopy along with preceding blood plasma fractionation, was demonstrated on blood plasma samples of patients suffering from hepatocellular carcinoma in cirrhotic terrain (n = 20) and control subjects with liver cirrhosis (n = 20) as well as healthy subjects (n = 20). Most of the applied methods allowed the classification of the samples with an accuracy exceeding 80.0 % and therefore have the potential to be used as a stand-alone method in clinical diagnostics. Moreover, a final panel of 48 variables obtained by a combination of the utilized analytical methods enabled the discrimination of the hepatocellular carcinoma samples from cirrhosis with 94.3 % cross-validated accuracy. Thus, this study, although limited by the cohort size, clearly demonstrated the benefit of the multimethod approach in clinical diagnosis., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

This study investigated the molecular mechanism underlying the binding interaction between apigenin (API) and α-glucosidase (α-glu) by a combination of experimental techniques and computational simulation strategies. The spontaneously formation of stable API-α-glu complex was mainly driven by hydrogen bonds and hydrophobic forces, leading to a static fluorescence quenching of α-glu. The binding of API induced secondary structure and conformation changes of α-glu, decreasing the surface hydrophobicity of protein. Computational simulation results demonstrated that API could bind into the active cavity of α-glu via its interaction with active residues at the binding site. The important roles of key residues responsible for the binding stability and affinity between API and α-glu were further revealed by MM/PBSA results. In addition, it can be found that the entrance of active site tended to close after API binding as a result of its interaction with gate keeping residues. Furthermore, the structural basis for the binding interaction behavior of API was revealed and visualized by weak interaction analysis. The findings of our study revealed atomic-level mechanism of the interaction between API, which might shed light on the development of better inhibitors., Competing Interests: Declaration of competing interest All the authors declare no conflict of interest., (Copyright © 2024 Elsevier B.V. All rights reserved.)

DNA is widely used as building block material for the construction of polyhedral nanostructures. DNA polyhedrons (DNA prism, cube, and square pyramid) are small 3D wireframed nanostructures with tunable shapes and sizes. Despite substantial progress in synthesis, the study regarding cellular responses to DNA polyhedrons is limited. Herein, the molecular interaction between DNA polyhedrons and the antioxidant enzyme, catalase has been explored. The enzymatic activity of bovine liver catalase (BLC) remains unaltered in the presence of DNA polyhedrons after 1 h of incubation. However, the activity of BLC was protected after 24 h of incubation in the presence of DNA polyhedrons as compared to the natural unfolding. The kinetics study confirmed the protective role of DNA polyhedrons on BLC with lower K M and higher catalytic efficiency. Furthermore, no profound conformational changes of BLC occur in the presence of DNA polyhedrons as observed in spectroscopic studies. From fluorescence quenching data we confirmed the binding between DNA polyhedrons and BLC. The thermodynamic parameters indicate that non-covalent bonds played a major role during the interaction of BLC with DNA polyhedrons. Moreover, the hepatic catalase activity remains unaltered in the presence of DNA polyhedrons. The cytotoxicity assay revealed that DNA polyhedrons were biocompatible in the cellular environment. The protective role of DNA polyhedrons on enzyme activity and the unaltered conformational change of protein ensures the biocompatibility of DNA polyhedrons in the cellular environment., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Bacteremia refers to the presence of bacteria in the bloodstream, which can lead to a serious and potentially life-threatening condition. In oncology patients, individuals undergoing cancer treatment have a higher risk of developing bacteremia due to a weakened immune system resulting from the disease itself or the treatments they receive. Prompt and accurate detection of bacterial infections and monitoring the effectiveness of antibiotic therapy are essential for enhancing patient outcomes and preventing the development and dissemination of multidrug-resistant bacteria. Traditional methods of infection monitoring, such as blood cultures and clinical observations, are time-consuming, labor-intensive, and often subject to limitations. This manuscript presents an innovative application of infrared spectroscopy of leucocytes of pediatric oncology patients with bacteremia combined with machine learning to diagnose the etiology of infection as bacterial and simultaneously monitor the efficacy of the antibiotic therapy in febrile pediatric oncology patients with bacteremia infections. Through the implementation of effective monitoring, it becomes possible to promptly identify any indications of treatment failure. This, in turn, indirectly serves to limit the progression of antibiotic resistance. The logistic regression (LR) classifier was able to differentiate the samples as bacterial or control within an hour, after receiving the blood samples with a success rate of over 95 %. Additionally, initial findings indicate that employing infrared spectroscopy of white blood cells (WBCs) along with machine learning is viable for monitoring the success of antibiotic therapy. Our follow up results demonstrate an accuracy of 87.5 % in assessing the effectiveness of the antibiotic treatment., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Background: Hand, foot, and mouth (HMFD) disease caused by enterovirus 71 (EV 71), is closely associated with severe clinical manifestations and can be deadly. Early detection of EV 71 can be achieved by detecting the increment in miR296 and miR16 in the serum. Using HCR to amplify signals and convert biological signals into metal nanoparticle signals detectable by ICP-MS is a detection method that can collect more accurate and reliable information, compared with traditional methods, in the detection of biological samples., Results: We described a strategy for the simultaneous detection of miR296 and miR16 by ICP-MS based on metal nanoparticles (NPs) labeling with HCR. Briefly, single-stranded DNA (ssDNA) and magnetic beads (MBs), as well as NPs and signal probes for miRNA (Sp -miR ) were firstly conjugated via the streptavidin-biotin recognition system, constituting ssDNA-MBs and NPs-Sp -miR complex, respectively. The latter complex then hybridized with the former through HCR, generating the nanosensors for targets. Then, the targets were added and hybridized with ssDNA, and the HCR complex with NPs was released into the solution. Finally, the corresponding signals of the NPs were measured by ICP-MS. Results demonstrated that the developed method had good sensitivity and satisfactory selectivity and precision. Furthermore, when applied to biological samples with a complex matrix, the developed method also showed good recovery (88 % - 92 %) and reproducibility (RSD<10 %)., Significance: This method contributes to the early diagnosis of HFMD and opens up ideas for the further development of high-throughput biomarker detection. The strategy has practical potential for miR296 and miR16 detection in biological samples and provides a promising tool for multiple miRNA detection., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

The simultaneous detection of fractional exhaled nitric oxide (FeNO) and end-tidal carbon dioxide (ETCO 2 ) is of great importance for the distinguishing and diagnosis of asthma and chronic obstructive pulmonary disease (COPD), providing more comprehensive information on respiratory disorders. This work demonstrates a simultaneous ETCO 2 and FeNO detection system based on quantum cascade laser absorption spectroscopy (QCLAS) technology was presented. The system employs wavelength modulation spectroscopy (WMS) technology and the Herriott multi-pass cell, achieving a detection limit of 2.82 ppb for nitric oxide (NO) and 0.05 % for carbon dioxide (CO 2 ). Real-time exhalation measurements were performed on volunteers with varying ETCO 2 and FeNO levels, and the results of the test can accurately distinguish whether the corresponding volunteer was healthy, had asthma or COPD. The effect of exhalation flow rate on the concentration of the two gases was explored. A range of expiratory flow rates were tested in the flow rate interval from 1 to 4 L/min, and there was always an inverse relationship between expiratory flow rate and FeNO concentration, but flow rate changes did not affect ETCO 2 concentration. The results indicate that this detection system can simultaneously and effectively measure ETCO 2 and FeNO concentrations in real-time., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

The health benefits of astaxanthin (AST) are related to its geometric isomers. Generally, functional activity is realized by the interactions between active substances and transporters. Hereto, bovine serum albumin (BSA), as a model-binding protein and transporter, is able to recognize and transport isomers of active substances through binding with them. However, differences in the binding mechanism of isomers to BSA may affect the functional activities of isomers through the "binding-transport-activity" chain reaction. Thus, this study sought to elucidate the interactions between AST geometrical isomers and BSA using multi-spectroscopy, surface plasmon resonance and molecular docking. The results showed that Z-AST displayed more interacting amino acid residues and lower thermodynamic parameters than all-E-AST. Meanwhile, the order of binding affinity to BSA was 13Z-AST (1.56 × 10 -7 M) > 9Z-AST (2.70 × 10 -7 M) > all-E-AST (4.01 × 10 -7 M), indicating that Z-AST possessed stronger binding ability to BSA. Moreover, AST isomers were located at the junction between subdomains ⅡA and ⅢA of BSA, and showed the same interaction forces (hydrogen bond and van der Waals force) as well as kinetic processes (slow combination, slow dissociation). These interaction parameters provide valuable insights into their pharmacokinetics in vivo, and it was of great significance to explain the potential differences among AST isomers in functional activities., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)

The comprehensive monitoring of pharmaceutically active compounds (PhACs) in the environment is challenging given the myriad of substances continuously discharged, the increasing number of new compounds being produced (and released), or the variety of the associated human metabolites and transformation products (TPs). Approaches such as high-resolution mass spectrometry (HRMS)-based suspect analysis have emerged to overcome the drawbacks of classical target analytical methods, e.g., restricted chemical coverage. In this study, we assess the readiness of HRMS-based suspect screening to replace or rather complement target methodologies by comparing the performance of both approaches in terms of i) detection of PhACs in various environmental samples (water, sediments, biofilm, fish plasma, muscle and liver) in a field study; ii) PhACs (semi)quantification and iii) prediction of their environmental risks. Our findings revealed that target strategies alone significantly underestimate the variety of PhACs potentially impacting the environment. However, relying solely on suspect strategies can misjudge the presence and risk of low-level but potentially risky PhACs. Additionally, semiquantitative approaches, despite slightly overestimating concentrations, can provide a realistic overview of PhACs concentrations. Hence, it is recommended to adopt a combined strategy that first evaluates suspected threats and subsequently includes the relevant ones in the established target methodologies., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier B.V. All rights reserved.)

Ionic liquids (ILs) are salts composed of a combination of organic or inorganic cations and anions characterized by a low melting point, often below 100 °C. This property, together with an extremely low vapor pressure, low flammability and high thermal stability, makes them suitable for replacing canonical organic solvents, with a reduction of industrial activities impact on the environment. Although in the last decades the eco-compatibility of ILs has been extensively verified through toxicological tests performed on model organisms, a detailed understanding of the interaction of these compounds with biological membranes is far from being exhaustive. In this context, we have chosen to evaluate the effect of some ILs on native membranes by using chromatophores, photosynthetic vesicles that can be isolated from Rhodobacter capsulatus, a member of the purple non‑sulfur bacteria. Here, carotenoids associated with the light-harvesting complex II, act as endogenous spectral probes of the transmembrane electrical potential (ΔΨ). By measuring through time-resolved absorption spectroscopy the evolution of the carotenoid band shift induced by a single excitation of the photosynthetic reaction center, information on the ΔΨ dissipation due to ionic currents across the membrane can be obtained. We found that some ILs cause a rather fast dissipation of the transmembrane ΔΨ even at low concentrations, and that this behavior is dose-dependent. By using two different models to analyze the decay of the carotenoid signals, we attempted to interpret at a mechanistic level the marked increase of ionic permeability caused by specific ILs., Competing Interests: Declaration of competing interest Authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Adaptation to rapid environmental changes is crucial for maintaining optimal photosynthetic efficiency and is ultimately key to the survival of all photosynthetic organisms. Like most of them, cyanobacteria protect their photosynthetic apparatus against rapidly increasing light intensities by nonphotochemical quenching (NPQ). In cyanobacteria, NPQ is controlled by Orange Carotenoid Protein (OCP) photocycle. OCP is the only known photoreceptor that uses carotenoid for its light activation. How carotenoid drives and controls this unique photoactivation process is still unknown. However, understanding and potentially controlling the OCP photocycle may open up new possibilities for improving photosynthetic biomass. Here we investigate the effect of the carbonyl group in the β2 ring of the carotenoid on the OCP photocycle. We report microsecond to minute OCP light activation kinetics and Arrhenius plots of the two OCP forms: Canthaxanthin-bound OCP (OCP CAN ) and echinenone-bound OCP (OCP ECH ). The difference between the two carotenoids is the presence of a carbonyl group in the β2-ring located in the N-terminal domain of the protein. A combination of temperature-dependent spectroscopy, flash photolysis, and pump-probe transient absorption allows us to report the previously unresolved OCP intermediate associated primarily with the absorption bleach (OCP B ). OCP B dominates the photokinetics in the μs to subms time range for OCP CAN and in the μs to ms range for OCP ECH . We show that in OCP CAN the OCP photocycle steps are always faster than in OCP ECH : from 2 to almost 20 times depending on the step. These results suggest that the presence of the carbonyl group in the β2-ring of the carotenoid accelerates the OCP photocycle., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Four undescribed compounds including one aromatic glucoside derivative, cordyceglycoside A (1), one new isoleucine derivative inner salt, cordycepisosalt A (2), a rare four-membered lactam, cinerealactam B (3), and one sesquiterpene derivative, cordycepsetp A (4), together with six known compounds were isolated from Cordyceps militaris. The structures including absolute configurations of these new compounds, were unambiguously elucidated by spectroscopic data analysis and single crystal X-ray diffraction. Biological evaluation of compounds 1-4 showed that 3 displays anti-renal fibrotic activities in TGF-β1 induced NRK-52e cells. Furthermore, DARTS coupled with LC-MS/MS analysis was used to identify candidate target proteins for 3. Subsequently, C1qbp knockdown using siRNA allowed us to validate the target protein of 3., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Phytochromes constitute a family of photosensory proteins that are utilized by various organisms to regulate several physiological processes. Phytochromes bind a bilin pigment that switches its isomeric state upon absorption of red or far-red photons, resulting in protein conformational changes that are sensed by the organism. Previously, the ultrafast dynamics in bacterial phytochrome was resolved to atomic resolution by time-resolved serial femtosecond X-ray diffraction (TR-SFX), showing extensive changes in its molecular conformation at 1 picosecond delay time. However, the large excitation fluence of mJ/mm 2 used in TR-SFX questions the validity of the observed dynamics. In this work, we present an excitation-dependent ultrafast transient absorption study to test the response of a related bacterial phytochrome to excitation fluence. We observe excitation power-dependent sub-picosecond dynamics, assigned to the population of high-lying excited state S n through resonantly enhanced two-photon absorption, followed by rapid internal conversion to the low-lying S 1 state. Inspection of the long-lived spectrum under high fluence shows that in addition to the primary intermediate Lumi-R, spectroscopic signatures of solvated electrons and ionized chromophore radicals are observed. Supported by numerical modelling, we propose that under excitation fluences of tens of μJ/mm 2 and higher, bacterial phytochrome partly undergoes photoionization from the S n state in competition with internal conversion to the S 1 state in 300 fs. We suggest that the extensive structural changes of related, shorter bacterial phytochrome, lacking the PHY domain, resolved from TR-SFX may have been affected by the ionized species. We propose approaches to minimize the two-photon absorption process by tuning the excitation spectrum away from the S 1 absorption or using phytochromes exhibiting minimized or shifted S 1 absorption., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Three new furano-lactones, asperilactones A-C (1-3), and two known compounds silvaticol (4) and violaceic acid (5) were isolated from an ethanol extract of Aspergillus nidulans, a fungus isolated from the Annelida Whitmania pigra Whitman (Haemopidae). Their structures were elucidated by a combination of spectroscopy, ECD calculations, comparing optical rotation values, and single-crystal X-ray diffraction analyses. Asperilactone A (1) represented the first example of furano-lactone with an unusual 2-thia-6-oxabicyclo[3.3.0]octane ring system. Asperilactones A and B showed weak toxicity against the HL-60 and RKO., Competing Interests: Declaration of Competing Interest The authors declare no competing financial interests., (Copyright © 2023. Published by Elsevier B.V.)

Background: The efficacy and market value of Panax ginseng Meyer are significantly influenced by its diversity and age. Traditional identification methods are prone to subjective biases and necessitate the use of destructive sample processing, leading to the loss and wastage of ginseng. Consequently, non-destructive in-situ identification has emerged as a crucial subject of interest for both researchers and the ginseng industry. The advancement of technology and the expansion of research have introduced spectral technology and image processing technology as novel approaches and concepts for non-destructive in-situ identification., Methods: Hyperspectral imaging (HSI) is a methodology that combines conventional spectroscopy and imaging to acquire comprehensive spectral and spatial data from various samples. In this study, we investigated the use of Support Vector Machine (SVM) and Spectral Angle Mapper (SAM) classifier algorithms, in conjunction with HSI classification technology, for quasi-Artificial Intelligence (quasi-AI) ginseng identification. To enhance the hyperspectral images prior to SVM classification, we compared the efficacy of Principal Component Analysis (PCA), Minimum Noise Fraction (MNF), and Independent Component Analysis (ICA)., Results: The classification of ginseng based on age was accomplished through the utilization of Radial Basis Function (RBF) kernel SVM and SAM algorithm, which was trained on feature enhanced images. The classification of WMG, MCG, and GG is primarily based on age, with the endmember spectrum serving as the foundation for SAM and SVM., Conclusion: The "endmember spectrum set" derived from the classification outcomes can serve as the "mutation point" for identifying ginseng of different ages., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 The Author(s). Published by Elsevier B.V. All rights reserved.)

Horseradish peroxidase (HRP) is an enzyme that is widely used in various fields. In this study, the effects of molecular hydrogen (H 2 ) on the activity and structural characteristics of HRP were investigated by employing multiple spectroscopic techniques, atomic force microscopy (AFM) and molecular dynamics (MD) simulations. The results demonstrated that H 2 could enhance HRP activity, especially in 1.5 mg/L hydrogen-rich water (HRW). The structural analysis results showed that H 2 might alter HRP activity by affecting the active sites, secondary structure, hydrogen bonding network, CS groups, and morphological characteristics. The MD results also confirmed that H 2 could increase the FeN bond distance in the active site, affect the secondary structure, and increase the number of hydrogen bonds. The MD results further suggested that H 2 could increase the number of salt bridges, and lengthen the SS bonds in HRP. This study primarily revealed the mechanism by which H 2 enhances the HRP activity, providing insight into the interactions between gas and macromolecular proteins. However, some of the results obtained via MD simulations still need to be verified experimentally. In addition, our study also provided a new convenient strategy to enhance enzyme activity., Competing Interests: Declaration of competing interest There are no conflicts of interest to declare., (Copyright © 2023. Published by Elsevier B.V.)

Background: The success of the surgical treatment of a tumor or obstruction of the esophagus with subsequent anastomosis application depends on the level of blood supply to the stitched tissues. Intraoperative assessment of blood flow is widely used in medicine and can be used as a diagnostic method that affects the outcome of surgery and reduces the frequency of postoperative complications for the patient., Methods: In this work, the assessment of blood supply during esophageal resection operations was carried out using two techniques sequentially: fluorescent diagnostics with indocyanine green and measurement of hemoglobin oxygen saturation by diffuse scattering spectroscopy in the visible wavelength range. The first method was used to assess the integrity of the vascular network structure in the area of anastomosis and blood flow through the sutured tissues, the second one - for local assessment of hemoglobin oxygen saturation in the investigated area., Results: Conducted clinical study involved the participation of nine patients with malignant neoplasms (six cases) or esophageal obstruction (three cases). The presence of postoperative complications was compared with the measurement results. Anastomosis failure was observed in only one patient. According to the results of the study, with the use of the investigated method of assessing blood supply, there is a tendency towards a decrease in the frequency of anastomosis leaks (11.1 % compared with 21.4 %)., Conclusions: Therefore, fluorescent diagnostics with indocyanine green and measurement of hemoglobin oxygen saturation using diffuse scattering spectroscopy were affirmed as methods that allow increasing the safety of surgical procedures by assessing the risk of postoperative complications, including anastomosis failures., (Copyright © 2023. Published by Elsevier B.V.)

Background: The method of photodynamic therapy for skin rejuvenation (PDT-SR) provides an improvement in appearance with a safe and painless effect. The quality of treatment is most often assessed subjectively. The most informative morphological control methods are rarely used due to the invasiveness of the sampling procedure., Aim: This study aimed to find out the possibility of using skin autofluorescence spectroscopy (SAF) for an objective assessment of changes occurring in the skin during PDT-SR., Methods: This study included 12 volunteers (10 women, 2 men) aged 32 to 79 years. Two (n = 6) or three (n = 6) PDT sessions were performed at intervals of 13-30 days. Photosensitizer chlorin e6, exposure 20 min, energy density 18-24 J/cm 2 were used. SAF spectra were recorded using a two-wavelength fiber optic spectrometer under excitation at wavelengths (λ ex ) of 365 nm and 440 nm. Measurements were made both before and after each PDT session and up to 25-238 days from the start of treatment. For the evaluation, we used the spectra AF365(λ) and AF440(λ) averaged over 40 points corrected for diffuse reflection at λ ex =440 nm in the range λ em = 460-700 nm, as well as the spectra of the ratios AFN365(λ) and AFN440(λ), which were obtained by dividing the intensities of the current spectra by the intensities collected before PDT-SR., Results: PDT-SR led to changes in both the intensity and shape of the spectra. Analysis of the spectra using numerical fitting of the spectra showed that the main changes can be explained by changes in the content of advanced glycation end products (AGEs), as well as lipofuscin-like lipopigments (LPs) and porphyrins (PPs). The spectra of AGEs upon excitation at wavelengths of 365 and 440 nm differ, which may be due to the formation of two types of bonds, with collagen and elastin. By the end of the study, the vast majority of the examined volunteers showed a significant decrease of the parameters characterizing both of these types of AGEs, AGE365 (0.56-1.2) and AGE440 (0.58-1.01), relative to the beginning of the study. In most cases, a decrease was also noted for LPs and PPs. AGE365 and AGE440 were positively correlated with the age of the volunteers (r 2  = 0.26-0.46 %). A steady decrease in the content of AGEs occurred approximately on the 40th day., Conclusion: SAF spectroscopy makes it possible to assess changes in the content of AGEs, LPs, and PPs in the skin during PDT-SR. The method has great potential for non-invasive monitoring of the treatment process, as well as its improvement, including through its personalization. In addition, the method can be used to study the mechanisms of age-related skin changes at the molecular level and to study the processes of rejuvenation., Competing Interests: Declaration of Competing Interest The authors have declared that no conflict interest exists., (Copyright © 2024. Published by Elsevier B.V.)

Background: Recent papers on LA-ICP-MS have reported that certain elements are transported in particulate form, others in gaseous form and still others in a combination of both upon ablation of C-based materials. These two phases display different transport behaviour characteristics, potentially causing smearing in elemental maps, and could be processed differently in the ICP which raises concerns as to accuracy of quantification and emphasizes the need for matrix-matching of external standards. This work aims at a better understanding of two-phase sample transport by evaluating the peak profile changes observed upon varying parameters such as laser energy density and wavelength., Results: It is demonstrated that upon ablation of gelatin, elements are transported predominantly in particulate phase, but already at low laser energy density, a significant fraction of some elements is transported in the gaseous phase, which is even more expressed at higher energy density. This behaviour is element-specific since the ratio of the signal intensity for the analyte element transported in gas phase to the total signal intensity was 0 % for 23 Na, 43 % for 66 Zn and as high as 95 % for 13 C using a 193 nm laser. The results also suggest an effect of the laser wavelength, as all elements show either the same or higher amount of gas phase formation upon ablating with 213 nm versus 193 nm. It was even established that elements that fully occur in particulate form upon ablation using 193 nm laser radiation are partly converted into gaseous phase when using 213 nm., Significance: This work provides a thorough investigation of the underexposed phenomenon of two-phase sample transport upon ablation of biological samples upon via LA-ICP-MS. It is shown that for some elements a fraction of the ablated material is converted and transported in the gas phase, which can lead to significant smearing effects. As such, it is important to evaluate element-specific peak profiles on beforehand and, if necessary, adapt instrument settings and slow down data acquisition., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Frank Vanhaecke has patent #EP3195346B1 licensed to Teledyne Photon Machines., (Copyright © 2023 Elsevier B.V. All rights reserved.)

Background: Miniaturized microplasma-based atomic emission spectrometry (AES) has been extensively used for element analysis in recent years due to the advantages of low power consumption, low gas consumption, relatively low manufacturing and running cost, and the potential for real-time and field analysis. However, few applications in bioassay detection have been reported based on microplasma AES systems because of their relatively low sensitivity and the absence of indirect analytical strategies. It is still a challenge to develop a simple, sensitive, and portable microplasma-based AES bioassay approach., Results: In this work, a portable analytical system was designed based on point discharge chemical vapor generation atomic emission spectrometry (PD-CVG-AES) coupling with gold filament enrichment. The detection of ascorbic acid (AA) was realized indirectly by means of the highly sensitive analysis of Hg 2+ . The measurement was based on Ag  +  can decrease the concentration of Hg 2+ by forming Ag-Hg amalgam in the presence of the reductant SnCl 2 , while AA can pre-reduce Ag  +  to Ag 0 , leading to the generation of silver nanoparticles (Ag NPs). The pre-reduce procedure can decrease the generation of Ag-Hg amalgam, resulting in the recovery of Hg 2+ signal. The dissociative Hg 2+ was further detected by PD-CVG-AES combination of gold filament enrichment, which significantly improved the detection sensitivity for both Hg 2+ and AA. Under optimal conditions, the limit of detection (LOD) of AA is as low as 19 nM with a relative standard deviation (RSD, n = 5) of 0.7 %., Significance: The developed novel analytical strategy obviously broadens the application of microplasma-based AES, and it is well demonstrated by the determination of AA in several traditional Chinese medicines (TCMs), offering a higher level of sensitivity compared to current AA detection techniques. It has potential for future application in point-of-care testing (POCT) assays., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier B.V. All rights reserved.)