Combined Application of Fluorescence Spectroscopy and Principal Component Analysis in Characterisation of Selected Herbhoneys.

This study reports the use of front-face fluorescence spectroscopy with principal component analysis (PCA) as a tool for the characterisation of selected Polish herbhoneys (raspberry, lemon balm, rose, mint, black current, instant coffee, pine, hawthorn, and nettle). Fluorimetric spectra registered in the ranges ascribed to fluorescence of amino acids, polyphenols, vitamins, and products of Maillard's reaction enabled the comparison of herbhoney compositions. Obtained synchronous spectra combined with PCA were used to investigate potential differences between analysed samples and interactions between compounds present in them. The most substantial influence on the total variance had the intensities of polyphenols fluorescence. These intensities were the main factor differentiated by the analysed products.

A novel method for determination of peroxide value and acid value of extra-virgin olive oil based on fluorescence internal filtering effect correction.

Peroxide value (PV) and acid value (AV) are widely used indicators for evaluating oxidation degree of olive oils. Fluorescence spectroscopy has been extensively studied on the detection of oil oxidation, however, the detection accuracy is limited due to internal filtering effect (IFE). Due to the primary and secondary IFE, at least two wavelengths of absorption information are required. Least squares support vector regression (LSSVR) models for PV and AV were established based on two absorption coefficients (µa) at 375 nm and emission wavelength and one fluorescence intensity at corresponding wavelength. The regression results proved that the model based on 375 and 475 nm could reach the best performance, with the highest correlation coefficient for prediction (rp) of 0.889 and 0.960 for PV and AV respectively. Finally, the explicit formulations for PV and AV were determined by nonlinear least squares fitting, and the rp could reach above 0.94 for two indicators.

Evaluation of different regression models for detection of adulteration of mustard and canola oil with argemone oil using fluorescence spectroscopy coupled with chemometrics.

Mustard and canola oils are commonly used cooking oils in Asian countries such as India, Nepal, and Bangladesh, making them prone to adulteration. Argemone is a well-known adulterant of mustard oil, and its alkaloid sanguinarine has been linked with health conditions such as glaucoma and dropsy. Utilising a non-destructive spectroscopic method coupled with a chemometric approach can serve better for the detection of adulterants. This work aimed to evaluate the performance of various regression algorithms for the detection of argemone in mustard and canola oils. The spectral dataset was acquired from fluorescence spectrometer analysis of pure as well as adulterated mustard and canola oils with some local and commercial samples also. The prediction performance of the eight regression algorithms for the detection of adulterants was evaluated. Extreme gradient boosting regressor (XGBR), Category gradient boosting regressor (CBR), and Random Forest (RF) demonstrate potential for predicting adulteration levels in both oils with high R2 values.

The interaction on HSA and the antibacterial activity from four polyoxometalate hybrids based on berberine.

Four organic-polyoxometalate hybrids BR4[SiW12O40] (BR-SiW), BR3[PMo12O40] (BR-PMo), BR4K[EuSiW11O40]·2H2O (BR-EuSiW) and BR6Na3[EuW10O36] (BR-EuW) were fabricated by the polyoxometalates (POMs) anions and berberine cations (BR) noted for the alkaloids in traditional Chinese herbal medicine. These hybrids have been characterized and confirmed. The interaction between hybrids and human serum albumin (HSA) was investigated in a buffer solution (pH 7.4) using ultraviolet-visible light absorption and fluorescence techniques. The classical Stern-Volmer equation was used to analyze the fluorescence quenching at three temperatures (296, 303 and 310 K), and the static quenching mechanism for interaction was proposed. The Thermodynamic parameters, enthalpy, entropy change, and Gibbs free energy of hybrids interacting on HSA were calculated by Scatchard equation. The results indicated that therewas one binding site on the protein and BR-POMs all showed stronger binding force than that of raw materials. Synchronous fluorescence results showed that the binding sites of BR-POMs and HSA were not effectively affected the surrounding microenvironment. The following antibacterial experiments implied that inhibitory effect of hybrids were synergistic effect from organic active ingredient and POMs but the simple combination. All these data were prepared for further research on biology.

Green synthesis of fluorescent carbon dots from Robinia hispida L. leaves for selective detection of Hg (II).

In this study, Robinia hispida L leaves (RH) was used as a precursor for the first time to synthesize fluorescent carbon dots (CDs) with stable blue fluorescence by a single-step hydrothermal synthesis method. Notably, the innovative approach eliminates the necessity for toxic chemicals or hazardous substances, marking a significant advancement in the field. The synthesized CDs demonstrate CDs demonstrates the predominance of spherical shapes with an average size of 11.63 ± 1.92 nm. The CDs not only exhibit an enhanced fluorescent efficiency with a relatively high quantum yield of up to 6.8%, but they also possess the potential for direct utilization in the selective determination of Hg(II) through fluorescence quenching, even without any functionalization. Under the optimized conditions at a pH of 7.0, a robust linear correlation was found to exist between the fluorescence intensity and the concentration of Hg (II) within the range of 5-17.5µM, exhibiting a detection limit (3σ) of 1.5µM. Additionally, this methodology was effectively employed to successfully detect Hg (II) ions in various aqueous samples, including tap water, spring water, drinking water, and a certified reference material (CRM-SA-C Sandy Soil C). The spike recoveries of 97.6%-101.6% with less than 2.7% variability were performed on all samples.

Uranium Speciation in a Chalky Soil.

In this article, the speciation and behavior of anthropogenic metallic uranium deposited on natural soil are approached by combining EXAFS (extended X-ray absorption fine structure) and TRLFS (time-resolved laser-induced fluorescence spectroscopy). First, uranium (uranyl) speciation was determined along the vertical profile of the soil and bedrock by linear combination fitting of the EXAFS spectra. It shows that uranium migration is strongly limited by the sorption reaction onto soil and rock constituents, mainly mineral carbonates and organic matter. Second, uranium sorption isotherms were established for calcite, chalk, and chalky soil materials along with EXAFS and TRLFS analysis. The presence of at least two adsorption complexes of uranyl onto carbonate materials (calcite) could be inferred from TRLFS. The first uranyl tricarbonate complex has a liebigite-type structure and is dominant for low loads on the carbonate surface (<10 mgU/kg(rock)). The second uranyl complex is incorporated into the calcite for intermediate (∼10 to 100 mgU/kg(rock)) to high (high: >100 mgU/kg(rock)) loads. Finally, the presence of a uranium-humic substance complex in subsurface soil materials was underlined in the EXAFS analysis by the occurrence of both monodentate and bidentate carboxylate (or/and carbonate) functions and confirmed by sorption isotherms in the presence of humic acid. This observation is of particular interest since humic substances may be mobilized from soil, potentially enhancing uranium migration under colloidal form.

Fluorescent Turn-On Anthracene-Based Aluminum(III) Sensor for a Therapeutic Study in Alzheimer's Disease Model of Drosophila.

A new anthracene-based probe (E)-N'-(1-(anthracen-9-yl)ethylidene)-2-hydroxybenzohydrazide (AHB) has been efficiently synthesized and characterized by various spectroscopic methods. It exhibits extremely selective and sensitive fluorometric sensing of Al3+ ions with a large enhancement in the fluorescent intensity due to the restricted photoinduced electron transfer (PET) mechanism with a chelation-enhanced fluorescence (CHEF) effect. The AHB-Al3+ complex shows a remarkably low limit of detection at 0.498 nM. The binding mechanism has been proposed based on Job's plot, 1H NMR titration, Fourier transform infrared (FT-IR), high-resolution mass spectrometry (HRMS), and density functional theory (DFT) studies. The chemosensor is reusable and reversible in the presence of ctDNA. The practical usability of the fluorosensor has been established by a test strip kit. Further, the therapeutic potential of AHB against Al3+ ion-induced tau protein toxicity has been tested in the eye of Alzheimer's disease (AD) model of Drosophila via metal chelation therapy. AHB shows great therapeutic potential with 53.3% rescue in the eye phenotype. The in vivo interaction study of AHB with Al3+ in the gut tissue of Drosophila confirms its sensing efficiency in the biological environment. A detailed comparison table included evaluates the effectiveness of AHB.

Guar gum-enhanced emission of gold nanoclusters for α-glucosidase activity detection and anti-diabetic agents screening in plant extracts.

The development of efficient fluorescent methods for α-glucosidase (α-Glu) detection and α-Glu inhibitor screening plays a critical role in the therapy of type 2 diabetes (T2D). Herein, guar gum (GG), a high-abundant and non-toxic natural polymer originated from the seeds of a drought-tolerant plant, Cyamposis tetragonolobus, was found to be able to enhance the fluorescence emission of gold nanoclusters (AuNCs) probe. The emission enhancement effect was achieved by using GG at very low concentrations (<1.0 wt%) and presented in a viscosity-dependent manner through increasing solvent reorientation time and inhibiting intramolecular motions of AuNCs. Furthermore, the enhanced emission of the AuNCs was quenched by Fe3+via dynamic quenching and then restored by α-Glu. Accordingly, a fluorimetric method was proposed for the determination of α-Glu. Owing to the fluorescence enhancement effect of GG on the AuNCs probe, the detection limit of the approach was 0.13 U L-1 and the detection range was up to 5 orders of magnitude from 0.2 to 4000 U L-1, which was much better than most current α-Glu detection methods. The approach was further applied to α-Glu inhibitors screening from natural plant extracts, providing great prospects for the prevention and treatment of T2D.

Green micellar spectrofluorimetric determination of α-mangostin found in herbal products as antioxidant and other biological activities beneficial to human health.

Pharmaceutical product quality control (QC) needs quick, sensitive and economical procedures to deliver high throughput at low cost, which is the key factor considered by such economic facilities. To lessen the risky effects of research laboratories, researchers must take into account the ecological impacts. α-Mangostin (MAG) exhibit anti-inflammatory, antioxidant, anticancer, anti-allergic, antibacterial, antifungal, antiviral and antimalarial activities. Based on the spectrofluorimetric approach, a novel straightforward, sensitive and environmentally friendly method for MAG determination was developed and validated. Many variables were investigated to improve MAG native fluorescence, including solvent type, buffers, pH and additional surfactants. The best MAG fluorescence sensitivity was found in Britton-Robinson buffer (pH 4) at 450 nm after irradiation at 350 nm in the concentration range of 5-50 ng ml-1 . The technique was successfully used to determine the presence of MAG in both its approved dose forms and in samples of spiked human plasma, as per FDA standards for validation. According to their evaluation on two recent greenness criteria (GAPI [Green Analytical Procedure Index] and AGREE [Analytical GREEnness]), the suggested approach has been shown to be environmentally beneficial because it normally uses biodegradable chemicals in solvent-free aqueous phases.

Rapid, simultaneous and non-destructive determination of multiple adulterants in Panax notoginseng powder by front-face total synchronous fluorescence spectroscopy.

The authentication of traditional herbal medicines in powder form is of great significance, as they are always of high values but vulnerable to adulteration. Based on the distinct fluorescence of protein tryptophan, phenolic acids and flavonoids, front-face synchronous fluorescence spectroscopy (FFSFS) was applied for the fast and non-invasive authentication of Panax notoginseng powder (PP) adulterated with the powder of rhizoma curcumae (CP), maize flour (MF) and whole wheat flour (WF). For either single or multiple adulterants in the range of 5-40% w/w, prediction models were built based on the combination of unfolded total synchronous fluorescence spectra and partial least square (PLS) regression, and were validated by both five-fold cross-validation and external validation. The constructed PLS2 models simultaneously predicted the contents of multiple adulterants in PP and gave suitable results, with most of the determination coefficients of prediction (Rp2) >0.9, the root mean square error of prediction (RMSEP) no >4% and residual predictive deviation (RPD) >2. The limits of detections (LODs) were 12.0, 9.1 and 7.6% for CP, MF and WF, respectively. All the relative prediction errors for simulated blind samples were between -22% and + 23%. FFSFS offers a novel alternative to the authentication of powdered herbal plants.

A sensitive fluorescence sensor based on a glutathione modified quantum dot for visual detection of copper ions in real samples.

Copper (Cu2+), as a heavy metal, accumulates in the human body to a certain extent, which can induce various diseases and endanger human health. Rapid and sensitive detection of Cu2+ is highly desired. In present work, a glutathione modified quantum dot (GSH-CdTe QDs) was synthesized and applied in a "turn-off" fluorescence probe to detect Cu2+. The fluorescence of GSH-CdTe QDs could be rapidly quenched in the presence of Cu2+ through aggregation-caused quenching (ACQ), resulting from the interaction between the surface functional groups of GSH-CdTe QDs and Cu2+ and the electrostatic attraction. In the range of 20-1100 nM, the Cu2+ concentration showed a good linear relationship with the fluorescence decline of the sensor, and the LOD is 10.12 nM, which was lower than the U.S. Environmental Protection Agency (EPA) defined limit (20 µM). Moreover, aiming to attain visual analysis, colorimetric method was also used for rapidly detecting Cu2+ by capturing the change in fluorescence color. Interestingly, the proposed approach has successfully been applied for the detection of Cu2+ in real samples (i.e., environment water, food and traditional Chinese medicine) with satisfactory results, which provides a promising strategy for the detection of Cu2+ in practical application with the merits of being rapid, simple and sensitive.

Comparative Study for Spectrofluorimetric Determination of Ambroxol Hydrochloride Using Aluminum Metal Transfer Chelation Complex and Biogenic Synthesis of Aluminum Oxide Nanoparticles Using Lavandula spica Flowers Extract.

The existing study pronounces two newly developed spectrofluorimetric probes for the assay of ambroxol hydrochloride in its authentic and commercial formulations using an aluminum chelating complex and a biogenically mediated and synthesized aluminum oxide nanoparticles (Al2O3NPs) from Lavandula spica flower extract. The first probe is based on the formation of an aluminum charge transfer complex. However, the second probe is based on the effect of the unique optical characteristics of Al2O3NPs in the enhancement of fluorescence detection. The biogenically synthesized Al2O3NPs were confirmed using various spectroscopic and microscopic investigations. The fluorescence detections in the two probes were measured at a λex of 260 and 244 and a λem of 460 and 369 nm for the two suggested probes, respectively. The findings showed that the fluorescence intensity (FI) covered linear concentration ranges of 0.1-200 ng mL-1 and 1.0-100 ng mL-1 with a regression of ˃0.999 for AMH-Al2O3NPs-SDS and AMH-Al(NO3)3-SDS, respectively. The lower detection and quantification limits were evaluated and found to be 0.04 and 0.1 ng mL-1 and 0.7 and 0.1 ng/mL-1 for the abovementioned fluorescence probes, respectively. The two suggested probes were successfully applied for the assay of ambroxol hydrochloride (AMH) with excellent percentage recoveries of 99.65% and 99.85%, respectively. Excipients such as glycerol and benzoic acid used as additives in pharmaceutical preparations, several common cations, and amino acids, as well as sugars, were all found to have no interference with the approach.

Influence of thermal air oxidation on the chemical composition and uranium binding property of intrinsic dissolved organic matter from biochar.

In this work, uranium (U(VI)) binding characteristics of the intrinsic dissolved organic matters (DOM) from the biochars prepared under thermal air oxidation (TAO) and non-TAO conditions were studied using synchronous fluorescence spectra (SFS) and Fourier transform infrared (FTIR) in conjunction with the general two-dimensional correlation spectroscopy (2D-COS), heterospectral 2D-COS and moving-window (MW) 2D-COS. The chemical compositions of the intrinsic DOMs from biochars with/without TAO were investigated by Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). Results showed that the preferential binding of U(VI) to functional groups followed the order: 937 (carboxyl γC-OH), 981 (carboxyl γC-OH), 1511 (aromatic vC = C), 1108 (esters or ethers vC-O), 1282 (esters or carboxyl vC-O), 1698 (saturated carboxylic acid or ketone vC = O) cm-1 for biochar DOM after TAO (OB600), and 937 (carboxyl γC-OH), 1484 (lipids δC-H or phenolic vC-O), 1201 (esters or carboxyl vC-O), 1112 (esters or ethers vC-O), 1706 (saturated aldehyde, carboxylic acid or ketone vC = O), 1060 (phenolic, esters or ethers vC-O), 1014 (phenolic, esters or ethers vC-O) cm-1 for the pristine biochar (B600). Fulvic-like substances at 375 nm in the biochar DOM showed a preferential binding with U(VI) after TAO, while humic-like substances played a more critical role in the U(VI) complexation with biochar DOM obtained from non-TAO condition. The results also indicated that TAO increased the content of fluorescent DOM and the chemical stability of DOM-U(VI) complexes. The FT-ICR MS results showed an increase in the relative abundance of protein-like, carbohydrates-like, tannins-like, unsaturated hydrocarbons, and condensed aromatic structure and a decrease in the relative abundance of lipid-like and lignin-like after TAO. Consequently, although biochar after TAO had a much poorer content of intrinsic DOM, its intrinsic DOM showed a much higher capacity in U(VI) precipitation. Therefore, the TAO substantially changed the chemical composition, binding property and environmental behavior of intrinsic DOM from biochar.

Beer-derived nitrogen, phosphorus co-doped carbon quantum dots: Highly selective on-off-on fluorescent probes for the detection of ascorbic acid in fruits.

A rapid, facile and ultrasensitive fluorescence sensing system based on beer-derived nitrogen, phosphorus co-doped carbon quantum dots (N, P-CQDs) for the detection of ascorbic acid (AA) in fruits was proposed. N, P-CQDs were successfully synthesized by one-step hydrothermal method, which afforded a high quantum yield (21.7 %), and showed the fluorescence with a maximum emission wavelength of 450 nm at an excitation wavelength of 370 nm. Further, N, P-CQDs were employed as an efficient sensor for ultrasensitive Fe3+-detection at concentrations ranging from 1-20 µM and 100-300 µM, respectively. N, P-CQDs@Fe3+ showed a high sensitivity and selectivity for AA detection. A linear response range for AA was obtained from 1 to 200 µM with limit of detection of 0.84 µM was obtained for AA. The result of MTT test showed that N, P-CQDs exhibit low toxicity, providing fast, accurate and less toxic route for testing AA in the food analysis fields.

Highly sensitive spectrofluorimetric method for the determination of the genotoxic methylglyoxal in glycerol-containing pharmaceuticals and dietary supplements.

Methylglyoxal (MGO) is a genotoxic α-dicarbonyl compound. Recently, it was found to be formed in glycerol preparations during storage through auto-oxidation. A simple fluorimetric determination of the carcinogenic degradation product of glycerol, MGO, was developed and validated. The proposed method is based on the derivatization of MGO with 4-carbomethoxybenzaldehyde (CMBA) and ammonium acetate to yield a fluorescent imidazole derivative that can be measured at 415 nm after excitation at 322 nm. The optimized conditions were determined to be 0.2 M CMBA, 1.0 M ammonium acetate and a reaction time of 40 min at 90°C using ethanol as diluting solvent. The linear range was 10.0-200.0 ng/ml. Detection and quantification limits were 2.22 and 6.72 ng/ml, respectively. The proposed method was validated according to International Council for Harmonisation (ICH) guidelines and compared with the reported method and no significant difference was found. It was successfully applied for the determination of MGO in six different glycerol-containing pharmaceutical preparations and dietary supplements.

A comparative study on classification of edible vegetable oils by infrared, near infrared and fluorescence spectroscopy combined with chemometrics.

Driven by economic benefits like any other foods, vegetable oil has long been plagued by mislabeling and adulteration. Many studies have addressed the field of classification and identification of vegetable oils by various analysis techniques, especially spectral analysis. A comparative study was performed using Fourier transform infrared spectroscopy (FTIR), visible near-infrared spectroscopy (Vis-NIR) and excitation-emission matrix fluorescence spectroscopy (EEMs) combined with chemometrics to distinguish different types of edible vegetable oils. FTIR, Vis-NIR and EEMs datasets of 147 samples of five vegetable oils from different brands were analyzed. Two types of pattern recognition methods, principal component analysis (PCA)/multi-way principal component analysis (M-PCA) and partial least squares discriminant analysis (PLS-DA)/multilinear partial least squares discriminant analysis (N-PLS-DA), were used to resolve these data and distinguish vegetable oil types, respectively. PCA/M-PCA analysis exhibited that three spectral data of five vegetable oils showed a clustering trend. The total correct recognition rate of the training set and prediction set of FTIR spectra of vegetable oil based on PLS-DA method are 100%. The total recognition rate of Vis-NIR based on PLS-DA are 100% and 97.96%. However, the total correct recognition rate of training set and prediction set of EEMs data based on N-PLS-DA method is 69.39% and 75.51%, respectively. The comparative study showed that FTIR and Vis-NIR combined with chemometrics were more suitable for vegetable oil species identification than EEMs technique. The reason may be concluded that almost all chemical components in vegetable oil can produce FTIR and NIR absorption, while only a small amount of fluorophores can produce fluorescence. That is, FTIR and NIR can provide more spectral information than EEMs. Analysis of EEMs data using self-weighted alternating trilinear decomposition (SWATLD) also showed that fluorophores were a few and irregularly distributed in vegetable oils.

Rapid detection of adulteration of olive oil with soybean oil combined with chemometrics by Fourier transform infrared, visible-near-infrared and excitation-emission matrix fluorescence spectroscopy: A comparative study.

Several spectroscopic techniques have been used to detect olive oil adulteration. To evaluate the performance of these spectral techniques on this issue, this work performed a comparative study on identifying adulterated olive oil with different concentrations of soybean oil based on Fourier-transform infrared (FTIR), visible-near-infrared (Vis-NIR) and excitation-emission matrix fluorescence spectroscopy (EEMs) combined with chemometrics. Principal component analysis (PCA)/ multi-way-PCA analysis showed the feasibility of the three spectral methods for the identification of olive oil adulteration. The accuracy of FTIR and Vis-NIR based on partial least squares discriminant analysis (PLS-DA) for adulterated olive oil was 100%, while the accuracy of EEMs based on unfold-PLS-DA was only 73%. The accuracy of EEMs combined with back-propagation artificial neural network based on self-weighted alternating trilinear decomposition is 100%. In comparison, FTIR and Vis-NIR are superior for the detection of olive oil adulteration due to the convenience of instrument operation and modeling.

Fluorescence Monitoring Oxidation of Extra Virgin Olive Oil Packed in Different Containers.

'Picual' olive oil was stored in different types of containers for 10 months and monitored via quality parameters. In combination with the mentioned analysis, non-destructive fluorescence spectroscopy was performed combined with multivariate analysis to monitor and quantify oil quality levels. Excitation emission matrices (EMMs) were analyzed using parallel factor analysis (PARAFAC). According to the quality parameters, it was observed that Transparent Crystal (TC) and Opaque Crystal (OC) samples were the ones that deteriorated faster due to their higher exposure to light in comparison with Plastic (P) and Canned (C) samples. In a fast and non-destructive manner, the fluorescence spectroscopy-based prototype successfully monitored the oxidation changes in the EVOOs. Unfolded partial least squares (U-PLS) was used to generate a regression model to quantify quality parameters. Good correlation coefficients were found for the peroxide index, K232 and the oxidative stability index (r2 between 0.90 and 0.94 for cross-validation and validation). For all of that, the results obtained confirmed the ability of fluorescence spectroscopy to monitor the quality of olive oil and EEMs combined with U-PLS can be used to analyze these parameters, eluding the classical methods.

Study the interactions between multiple flavonoids and bovine serum albumin by the developed equilibrium dialysis.

The therapeutic function of traditional Chinese medicine (TCM) is based on the combination effect of multiple active ingredients. However, the current pharmacological studies mainly focus on the protein binding of the single component from TCM, which is difficult to explain the overall therapeutic mechanism. Thus in this work the equilibrium dialysis method combined with high performance liquid chromatography (HPLC) and ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was developed to study the interactions between multi-components and protein. Firstly, the binding constants of seven different structural types of flavonoids with bovine serum albumin (BSA) were determined. The results showed that the binding affinity of flavones and flavonols with BSA was stronger than that of dihydroflavonoids, and the substitution of glycosides would reduce the binding affinity with BSA. The results of competitive displacement experiment showed that there existed competitive interactions among the four flavonoids (rutin, luteolin, hesperetin and kaempferol). The binding constants of flavonoids to BSA were significantly changed under the condition of multi-components coexistence. Especially, the binding constant of hesperetin to BSA increased from 9.46 × 104 L/mol to 1.49 × 106 L/mol under the coexistence of rutin. The results of fluorescence spectroscopy showed that the reason for competitive binding was that the four flavonoids were mainly bound to the IIA region of BSA. Finally, the method was successfully applied to study the binding of multiple components in Radix Scutellariae (RS) extract with BSA. Five flavonoids in RS extract were identified by UPLC-MS/MS, they had different degrees of binding to BSA, among which oroxylin A had the strongest binding degree. In conclusion, the equilibrium dialysis was reliable and sufficiently accurate for study of the interaction between multi-components or TCM extract and protein, which can provided a theoretical basis for the scientific explanation of the overall treatment mechanism of TCM.

An Effective Selenium-Based Fluorescence Chemosensor for Selective Recognition of Hg2+ in Aqueous Medium: Experimental and Theoretical Studies.

We introduce a novel selenium-based compound [N-(Phenylcarbamoselenoyl) furan-2-carboxamide] for the optical and fluorimetric detection of Hg in an aqueous medium. The synthesized compound was characterized by different spectroscopic methods. The designed chemosensor FSU has shown a significant fluorescence quenching when Hg2+ ions were added to the sensing medium. Furthermore, Hg2+ ions provoked a 2:1 complex formation with the chemosensor FSU. It is found that the compound offers high selectivity over a variety of cations such as Co2+, Cr3+, Ni2+, Zn2+, Cu2+, Mg2+, Hg2+, Cd2+, Ca2+, Mn2+, Ga3+, Pb2+, Na+, Fe2+ and K+. The detection limit was calculated as 7.35 × 10-7 M. Also, FSU shows appreciable binding affinity towards Hg2+ ions with a binding constant value of 1.413 × 103 M-1. The ICT mechanism of mercury sensing was confirmed with spectroscopic techniques and DFT studies. Density functional theory was also implemented to investigate the structure of the Hg2+ complex and its electronic distribution in the aqueous medium. Finally, an MEP study was also carried out to obtain detailed information about the surface characteristics of the chemosensor FSU. Effectively, we have reported a potent chemosensor for Hg2+ in the aqueous medium.