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1.
Biochim Biophys Acta Biomembr ; 1865(1): 184072, 2023 Jan 01.
Artículo en Inglés | MEDLINE | ID: mdl-36216096

RESUMEN

One of the most distinguished quantities that describes lipid main phase transition, i.e. the transition from the gel (Lß(')) to the fluid (Lα) phase, is its melting temperature (Tm). Because melting is accompanied by a large change in enthalpy the, Lß(') â†’ Lα transition can be monitored by various calorimetric, structural and spectroscopic techniques and Tm should be the same regardless of the metric monitored or the technique employed. However, in the case of DPPE multilamellar aggregates there is a small but systematic deviation of Tm values determined by DSC and FTIR spectroscopy. The aim of this paper is to explain this discrepancy by combined UV/Vis spectroscopic and MD computational approach. Multivariate analysis performed on temperature-dependent UV/Vis spectra of DPPE suspensions demonstrated that at 55 ± 1 °C certain phenomenon causes a small but detectable change in suspension turbidity, whereas a dominant change in the latter is registered at 63.2 ± 0.4 °C that coincides with Tm value determined from DSC curve. If this effect should be ignored, the overall data give Tm value the same as FTIR spectra data (61.0 ± 0.4 °C). As the classical MD simulations suggest that about 10° below Tm certain undulations appear at the surface of DPPE bilayers, we concluded that certain discontinuities in curvature fluctuations arise at reported temperature which are to some extent coupled with lipid melting. Ultimately, such events and the associated changes in curvature affect Tm value measured by different techniques.


Asunto(s)
Membrana Dobles de Lípidos , Temperatura , Membrana Dobles de Lípidos/química , Transición de Fase , Análisis Espectral
2.
Food Chem ; 400: 133854, 2023 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-36067694

RESUMEN

The pickle-like odor, which was caused by the excess volatile sulfur compounds (VSCs), is an undesirable odor in soy sauce flavor Baijiu (SSB). The aim of this study was to explore the suppressing effect of kafirin, the internal prolamin of the raw material of Baijiu, on the pickle-like odor of SSB. The instrumental analysis (comprehensive two-dimensional gas chromatography, ultraviolet and visible spectrophotometry), human perceptions (aroma profile, odor thresholds) and in silico analysis methods (molecular docking) were combined to detect the changes of the pickle-like odor. After the addition of kafirin, the aroma profile of the pickle-like SSB changed and approached to that of the normal SSB. The volatility and the odor thresholds of VSCs decreased 22.05%-64.28% and increased 87.29%-232.57%, respectively. In conclusion, kafirin exhibited a significant suppressing effect on the pickle-like off-odor of SSB, and this effect could be used to reduce the off-odor of SSB and SSB-derived alcoholic beverages.


Asunto(s)
Alimentos de Soja , Compuestos Orgánicos Volátiles , Cromatografía de Gases y Espectrometría de Masas/métodos , Humanos , Simulación del Acoplamiento Molecular , Odorantes/análisis , Prolaminas , Alimentos de Soja/análisis , Compuestos de Azufre/análisis , Compuestos Orgánicos Volátiles/análisis
3.
Food Chem ; 400: 134085, 2023 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-36084598

RESUMEN

Simple, rapid, low cost, selective, and sensitive analytical method was developed using fatty acid-based ternary deep eutectic solvents (TDESs) for extraction and determination of tetracycline in honey, milk and water samples by vortex assisted (VA) microextraction and UV-vis spectrophotometer. Four different TDES were prepared by combination of nonanoic acid, dodecanoic acid, decanoic, hexanoic acid, octanoic acid. Analytical parameters such as pH, TDES types and its molar ratio, dispersive solvent types and solvent volume and salt effect were optimized. VA-TDES method was good recovery of tetracycline in the samples from 94 to 99%. The LOD and LOQ values were found 1.0 and 3.3 µg L-1, respectively. The linear range of calibration graph was 3.3 -450 µg L-1. Intra-day and inter-day precision was found 2.8-4.1% and 3.6-5.2%. Enhancement factor was found 109. The factorial design was drawn to evaluate the significant level of factors and effects of variables on the recovery of tetracycline. Standard addition method was used for the validation and accuracy of the method. Present VA-TDES method was successfully applied to real samples.


Asunto(s)
Miel , Microextracción en Fase Líquida , Animales , Disolventes Eutécticos Profundos , Ácidos Grasos/análisis , Miel/análisis , Límite de Detección , Microextracción en Fase Líquida/métodos , Leche/química , Solventes/química , Tetraciclina/análisis , Agua/química
4.
Spectrochim Acta A Mol Biomol Spectrosc ; 287(Pt 1): 122092, 2023 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-36403540

RESUMEN

In the present study, a multi-modal approach consisting of in-situ photoluminescence, Raman, and UV-Vis absorption spectroscopic studies is carried out along with chemiresistive sensing to unveil the mechanism of NH3 gas sensing by V2O5 nanoparticles in ambient air. V2O5 nanoparticles with an average size of 49 nm show a superior sensor response of 17 ± 1.5 % towards 1 ppm of NH3 gas with a response and recovery time of 96 s and 45 s, respectively. The photoluminescence and UV-Vis absorption studies in the presence of NH3 reveal electron doping to a new energy level at 1.84 eV, resulting in conduction band filling and increase in the optical band gap. The intensity of the photoluminescence spectrum shows an increase in the presence of NH3 gas as a result of this electron doping. The sensor response from the optical sensing carried out by in-situ photoluminescence study is 43 % for 40 ppm of NH3 gas. The vanadyl oxygen site is the most active in the sensing process, as evident by a selective enhancement in the intensity of V-O (vanadyl) bond vibration. This study gives an experimental evidence for the changes in optical and electronic properties of V2O5 on the adsorption of NH3 gas molecules.

5.
Spectrochim Acta A Mol Biomol Spectrosc ; 286: 121999, 2023 Feb 05.
Artículo en Inglés | MEDLINE | ID: mdl-36279797

RESUMEN

Fluorescence spectroscopy has been widely used to detect polycyclic aromatic hydrocarbons (PAHs) in the environment. However, the interference of coexisting humic acids (HA) in the environment poses a great challenge to the qualitative and quantitative detection of PAHs using fluorescence spectroscopy. In this study, the spectral properties of benzo [ghi] perylene (BGP) and HA were investigated based on fluorescence and UV-vis spectroscopy combined with two-dimensional (2D) correlation analysis. Under the external disturbance of HA concentration, the homo-2D (fluorescence, UV-visible) correlation and hetero-2D fluorescence-UV-visible correlation spectral characteristics of the mixed samples of HA and BGP were studied, and the effect of HA on the fluorescence of BGP was investigated. It can be inferred that the fluorescence peak at 478 nm come from BGP, and the fluorescence peaks at 442 nm and 533 nm, UV absorption peak at 233 nm come from HA. Meanwhile, asynchronous two-trace two-dimensional (2T2D) fluorescence correlation slice spectra at 533 nm were obtained. The slice spectral intensity at 478 nm was extracted to quantify the BGP concentration in mixture. The results showed that the slice spectral intensity and BGP concentration had a good linear relationship with the coefficient of determination R2 = 0.96. This research provides a way to further study the separation method of HA and PAHs or explore the correction method of the effect of HA on PAHs.


Asunto(s)
Sustancias Húmicas , Hidrocarburos Policíclicos Aromáticos , Sustancias Húmicas/análisis , Espectrometría de Fluorescencia/métodos , Hidrocarburos Policíclicos Aromáticos/análisis
6.
Spectrochim Acta A Mol Biomol Spectrosc ; 287(Pt 2): 122082, 2023 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-36370632

RESUMEN

Gold nanostructures are used as catalysts in heterogeneous catalytic processes and have intrigued chemists and materials scientists. Isotropic spherical gold nanoparticles (AuNPs) are ideal for catalysis due to their simple preparation process, controllable surface-active site, tunable size, and composition-dependent catalytic activity. In this study, spherical AuNPs with different size, composition, and surface capping agents have been prepared, and their catalytic activity in reduction of 4-nitrophenol (4-NP) is evaluated. The catalytic activity of AuNPs decreases as their size increases. Meanwhile, the catalytic activity of AuNPs with tartrate as the reducing agent show no evident changes because of containing anisotropic AuNPs. Moreover, silver not only improves monodisperse and spherical AuNPs, but also increases the catalytic activity of small AuNPs. Since the molecular structures of tartrate and citrate are similar, there is no remarkable difference in the catalytic activity of AuNPs using tartrate and citrate as capping agents. These results demonstrate the influence of size, composition, and surface capping on the catalytic activity of AuNPs. Overall, this study facilitates the applicability of gold-based catalyst and AuNPs in plasmonics, nanophotonics, biomedical photonics, and photocatalysis.


Asunto(s)
Oro , Nanopartículas del Metal , Oro/química , Tartratos , Nanopartículas del Metal/química , Catálisis , Citratos , Tamaño de la Partícula
7.
Spectrochim Acta A Mol Biomol Spectrosc ; 287(Pt 2): 122109, 2023 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-36413824

RESUMEN

Constructing simple, stable, fast, and sensitive neurotransmitter-based sensors is a promising tool to diagnose neurological diseases. Dopamine (DA), "a catecholamine neurotransmitter" is important in transmitting nerve impulses. Therefore, great attention is taken to monitor DA concentrations received. The challenge in developing a DA-based sensor is to enhance its stability and sensitivity. Thus, we have used o-phthalaldehyde (OPA)/2-mercapto ethanol (2ME)/mesoporous silica instated of 2ME in solution. Here we have successfully developed a fluorescence DA neurotransmitters sensor. The sensor was used for detecting a wide range of concentrations of DA (5 nM to 5 µM). Effects of pH (4.3-11.4) and temperatures (25-70 °C) on the sensor efficiency were investigated. The detection limit was 1.35 × 10-11 mol/dm3, which is lower than the normal DA level in the central nervous system. The results indicated that using OPA/2ME/MSNPs has long-time stability over a year of its preparation. Moreover, the developed sensor showed high specificity towards DA in the presence of different interferences such as ascorbic acid or another catecholamine neurotransmitter such as γ-aminobutyric acid. Finally, the fabricated biosensor was used to monitor the DA neurotransmitter released from PC12 cells. Hence, it was successfully developed a simple and stable probe for accurate photoluminescence detection of DA neurotransmitters.


Asunto(s)
Catecolaminas , Dopamina , Animales , Ratas , Células PC12 , o-Ftalaldehído , Neurotransmisores
8.
J Colloid Interface Sci ; 632(Pt B): 335-344, 2023 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-36436392

RESUMEN

Nanoplastics (NPs) and natural organic matter (NOM) are ubiquitous and usually present simultaneously in the environment. Both NPs and NOM can be adsorbed to minerals such as iron-(hydr)oxides, with such interactions being important for controlling their fate in the environment. However, the quantification of NPs and NOM in mixtures remains challenging even under controlled conditions in laboratory studies. In this research, a UV-Vis method was established to quantify concentrations of NOM, such as humic acid (HA) and fulvic acid (FA), and polystyrene NPs (PSNPs) in mixtures. In addition, both original NOM samples and those recovered following adsorptive fractionation using an iron oxide (goethite, α-FeOOH) were mixed separately with PSNPs and their concentrations were further calculated via the developed UV-Vis method. The UV-Vis method performed well (recovery of 100 ± 16 %) with original NOM and PSNPs system at detection limits of 20.8 and 7.4 mgC L-1, respectively. Particularly, for original FA and PSNPs systems with carboxylic groups (PSNPs-COOH, 200 nm), a similar recovery rate could be obtained at detection limits of only 2.5 and 1.9 mgC L-1, respectively. For fractionated NOM and PSNPs systems, detection limits (31.2 mgC L-1 and 27.5 mgC L-1, respectively) are increased to reach the same accuracy. Furthermore, the UV-Vis method can be used to estimate the proportion of HA that is adsorbed to PSNPs. The relative errors are < 13.7 % when the mass ratios of PSNPs and HA was between 1.6:1 and 8:1 and HA concentration was higher than 4.6 mgC L-1. This method developed can be applied to future laboratory research to investigate the interaction between NOM, NPs, and minerals.


Asunto(s)
Hierro , Microplásticos , Adsorción , Fraccionamiento Químico , Poliestirenos
9.
Spectrochim Acta A Mol Biomol Spectrosc ; 287(Pt 2): 122113, 2023 Feb 15.
Artículo en Inglés | MEDLINE | ID: mdl-36401919

RESUMEN

The degradation process of diclofenac (DCF) by hematoprotein myeloperoxidase (MPO) and iron octacarboxyphthalocyanine (FePcOC) in the presence of hydrogen peroxide was compared. During the oxidation of diclofenac, in the presence of iron octacarboxyphthalocyanine (FePcOC) and hydroxyl radicals (HO•) (from H2O2), an intermediate product (dimer with an m/z value of 587) with the characteristic yellow colouration and an intense band at λmax = 451 nm is formed. Iron octacarboxyphthalocyanine oxidises in the presence of hydrogen peroxide, following the first-order reaction kinetics for FePcOC and H2O2. The concentration of diclofenac does not affect the initial reaction rate. For comparison, the oxidation of DCF in the presence of myeloperoxidase and hydrogen peroxide also provided yellow-coloured solutions with an absorption maximum at λmax = 451 nm. However, LC-MS/MS analysis indicates the presence of at least seven main products of the diclofenac oxidation process in the final reaction mixture, including two dimers with the ion mass [M-H]¯ = 587.01. The mechanism of the diclofenac degradation with hematoprotein myeloperoxidase is more complex than with iron octacarboxyphthalocyanine. Furthermore, the biological activity of diclofenac and DCF dimer (iron octacarboxyphthalocyanine and hydroxyl radicals degradation product) was tested. In this case, the long-term assayed in vitro against E. coli, colorectal HCT116 and melanoma Me45 cancer cells were performed.


Asunto(s)
Diclofenaco , Peroxidasa , Cromatografía Liquida , Escherichia coli , Peróxido de Hidrógeno , Radical Hidroxilo , Hierro , Polímeros , Espectrometría de Masas en Tándem
10.
J Biomol Struct Dyn ; : 1-12, 2022 Dec 02.
Artículo en Inglés | MEDLINE | ID: mdl-36458452

RESUMEN

G-rich sequences are intrinsic parts of the genome, widespread in promoters, telomeres, or other regulatory regions. The in vivo existence and biological significance have established the functional aspect of G-quadruplex structures and thus have developed immense interest in exploring their therapeutic aspects. Herein, using biophysical methods, we examined the structural status and comprehensive cation-dependence of a 17-bp G-rich genomic sequence (SKGT17) located in the coding region of the human TRPA1 gene, known to be associated with various neurovascular, cardiovascular, and respiratory conditions. TRPA1 is primarily seen as a therapeutic target for the development of novel analgesics. Bioinformatics analysis has suggested that 17-bp quadruplex motif is a binding site for transcription factor 'Sp1'. The formation and recognition of SKGT17 G-quadruplex might impact its regulatory functioning. Biophysical studies confirmed that the presence of alkali metal ions facilitated the formation of G-quadruplex in parallel topology. Native gel further substantiated the formation of a biomolecular species. Circular dichroism (CD), UV-thermal melting (Tm), and CD melting confirmed the formation of parallel G-quadruplex with metal ion-dependent stability. The stability of the G-quadruplex formed is found to be significantly high in the presence of K+ ions than that of other ions. Intriguingly, we have also established that this segment of the TRAP1 gene favors G-quadruplex formation over its participation in the corresponding duplex formation under K+ ions conditions. This study attempts to explain the rationale for the stabilization of G-quadruplex in the presence of alkali metal ions and may add to a better understanding and insights into DNA-metal ions interactions.

11.
Forensic Toxicol ; 40(1): 163-172, 2022 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-36454500

RESUMEN

PURPOSE: The purpose of the current study was to evaluate an analytical characterization of a novel synthetic cannabinoid ethyl-2-(1-(5-fluoropentyl)-1H-indole-3-carboxamido)-3,3-dimethylbutanoate (5F-EDMB-PICA), which has a similar chemical structure to the controlled synthetic cannabinoid 5F-MDMB-PICA. METHODS: The compound was analyzed by gas chromatography-mass spectrometry (GC-MS), supercritical fluid chromatography-quadrupole time-of-flight-mass spectrometry (SFC-QTOF-MS) and spectroscopic methods, such as attenuated total reflection (ATR)-Fourier transform infrared (FTIR), ultraviolet-visible (UV-VIS) and nuclear magnetic resonance (NMR) spectroscopies. RESULTS: In this study, we reported a comprehensive analytical data of 5F-EDMB-PICA. The data of analytical characterization for the 5F-EDMB-PICA were obtained by GC-MS, SFC-QTOF-MS, ATR-FTIR spectroscopy, UV-VIS spectroscopy, and 1H and 13C NMR spectroscopy. CONCLUSIONS: In this study, we presented a comprehensive analytical characterization of 5F-EDMB-PICA obtained by 1H NMR, 13C NMR, GC-MS, SFC-QTOF-MS, ATR-FTIR spectroscopy and UV-VIS spectroscopy. The analytical data of 5F-EDMB-PICA are very useful for forensic, toxicological, and clinical diagnosis.


Asunto(s)
Cannabinoides , Cromatografía con Fluido Supercrítico , Indoles , Cromatografía de Gases y Espectrometría de Masas , Toxicología Forense
12.
Talanta ; 254: 124111, 2022 Nov 19.
Artículo en Inglés | MEDLINE | ID: mdl-36462285

RESUMEN

Fully automated dried blood spot (DBS) analysis for therapeutic drug monitoring (TDM) of the immunosuppressants tacrolimus, sirolimus, everolimus and cyclosporin A suffers from a so-called hematocrit (hct) effect. This effect is related to the analysis of a partial DBS punch and extractability differences imposed by blood with different hcts. As this is intrinsic to automated DBS analysis, this poses a serious drawback for accurate immunosuppressant quantification. Knowledge of a sample's hct allows to correct the derived immunosuppressant concentrations for this effect. Unfortunately, when using the DBS approach for sampling at patients' homes, this hct will typically not be available. The aim of this study was to investigate the validity of a correction algorithm during fully automated DBS analysis of immunosuppressants, based on knowledge of the DBS' hct, obtained via two distinct non-contact hematocrit prediction strategies, using either near-infrared (NIR) or ultra-violet/visible (UV/VIS) spectroscopy. For tacrolimus, sirolimus, everolimus, and cyclosporin A, 48, 47, 58 and 48 paired venous whole blood and venous DBS patient samples were collected, respectively, and analyzed using an automated DBS-MS 500 HCT extraction unit coupled to a liquid chromatography tandem mass spectrometry system. Additionally, for all 201 samples the hct of the DBS was predicted based on NIR and UV/VIS spectroscopy. For tacrolimus and cyclosporin A, both hct prediction strategies allowed for adequate correction of the hct effect. Also for sirolimus and everolimus the results greatly improved after hct correction, although a hct bias remained for sirolimus and for everolimus a slightly significant hct effect was observed after NIR- and UV/VIS-based correction. Application of both hct prediction strategies ensured that clinical acceptance limits (i.e. ≥ 80% of the samples within 20% difference compared to whole blood) were met for all analytes. In conclusion, we demonstrated that non-contact hct prediction strategies, applied in tandem with fully automated DBS analysis, can be used to adequately correct immunosuppressant concentrations, yielding a good agreement with whole blood.

13.
Arab J Sci Eng ; : 1-10, 2022 Oct 27.
Artículo en Inglés | MEDLINE | ID: mdl-36321067

RESUMEN

Thiophene-containing compounds have antiviral properties and may be among the drugs tested for the treatment of COVID-19 diseases. In order to better understand the molecular definition of the 1-(2´-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) molecule from thiophene-containing compounds, the physico-chemical (molecular structure analysis, spectroscopic properties, boundary orbital analysis) mechanisms underlying the protein-ligand interaction should be examined in detail. For this reason, geometric parameters, IR and UV-vis spectra, conformational analysis, electronic, NBO and NLO properties, molecular electrostatic potential map and Mulliken charge distributions of the TTCP molecule were investigated theoretically using DFT theory in the Gaussian program. Accordingly, molecular docking calculations with COVID-19 main protease (PDB 5R7Y) were performed to determine the pharmaceutical activities of the TTCP molecule against coronavirus diseases.

14.
Environ Technol ; : 1-32, 2022 Nov 02.
Artículo en Inglés | MEDLINE | ID: mdl-36322432

RESUMEN

HIGHLIGHTS: Comparison on the MBR effluent treatment of UV/PMS and UV/H2O2 is studied.UV/PMS process can better destroy humic-like substances in the early reaction stage.Humic-like substances are transformed into protein-like compounds in UV/H2O2 process.UV/PMS and UV/PMS performs differently due to their different dominant ROS.

15.
Pharm Dev Technol ; : 1-19, 2022 Nov 04.
Artículo en Inglés | MEDLINE | ID: mdl-36331240

RESUMEN

The poor solubility of a large number of active pharmaceutical ingredients (APIs) is a major challenge in pharmaceutical research. Therefore, the extrusion of amorphous solid dispersions (ASDs) is one promising approach to enhance the dissolution rate by molecularly dissolve the API in an amorphous carrier polymer. During ASD extrusion, crucial parameters as the dissolution of the API in the carrier polymer need to be monitored. Within this study, a small scale twin screw extruder was coupled with special ColVisTec UV-Vis probes that are characterized by their small dimensions. This setup enables a systematic formulation design and optimization based on in-line monitoring of drug dissolution using small material quantities. In fact, sample quantities of about 5 mg were evaluated for each measurement, representing 50% of the material inside the die. The amount of undissolved drug particles was determined based on the lightness of the extrudates. It was shown that the temperature has a significant effect on the drug dissolution in the polymer. Furthermore, complete drug dissolution were shifted to lower temperatures if higher residence times were applied. Based on the courses of lightness, regime maps were modeled that specify the process conditions where ASDs are successfully manufactured.

16.
Chemistry ; : e202202386, 2022 Nov 09.
Artículo en Inglés | MEDLINE | ID: mdl-36351246

RESUMEN

The activation of N2 , CO2 or H2 O to energy-rich products relies on multi-electron transfer reactions, and consequently it seems desirable to understand the basics of light-driven accumulation of multiple redox equivalents. Most of the previously reported molecular acceptors merely allow the storage of up to two electrons. We report on a terphenyl compound including two disulfide bridges, which undergoes four-electron reduction in two separate electrochemical steps, aided by a combination of potential compression and inversion. Under visible-light irradiation using the organic super-electron donor tetrakis(dimethylamino)ethylene, a cascade of light-induced reaction steps is observed, leading to the cleavage of both disulfide bonds. Whereas one of them undergoes extrusion of sulfur to result in a thiophene, the other disulfide is converted to a dithiolate. These insights seem relevant to enhance the current fundamental understanding of photochemical energy storage.

17.
Materials (Basel) ; 15(22)2022 Nov 15.
Artículo en Inglés | MEDLINE | ID: mdl-36431545

RESUMEN

MnO2-lead materials have attracted attention in their applications as electrodes. This work reports a detailed spectroscopic study of the compositional variation of MnO2-xLead vitroceramic materials with varied Pb contents. The concentration variation of lead and manganese ions issystematically characterized throughthe analysis of X-ray diffraction (XRD), Fourier transform infrared (FTIR), ultraviolet-visible (UV-Vis), and electron paramagnetic resonance (EPR) spectroscopy.The MnO2-xLead samples consist of a vitroceramic structure with Pb, PbO, PbO2,and Mn3O4 crystalline phases. The introduction of higher Pb content in the host vitroceramic reveals the [PbO6]→[PbOn] conversion, where n = 3, 4, and the formation of distorted [MnO6] octahedral units. The UV-Vis data of the samples possess the intense bands between 300 and 500 nm, which are due to the presence of divalent lead ions (320 nm) and divalent and trivalent manganese ions (420 and 490 nm, respectively) in the structure of glass ceramics. The EPR data show resonance lines located around g ~ 8 and 4.3, and a sextet hyperfine structure at g ~ 2, which isascribed to the Mn+3 and Mn+2 ions.

18.
J Fluoresc ; 2022 Nov 18.
Artículo en Inglés | MEDLINE | ID: mdl-36399248

RESUMEN

Throughout the opto-electronic devices industry, organic materials with considerable nonlinear optical (NLO) capabilities are being used. By employing 4,6-di(thiophen-2-yl)pyrimidine as a standard molecule, a series for new dyes (DMBMB1-DMBMB6) are created in the present paper by altering their functionalization with various electron acceptor (A) functional groups. The density functional fheory (DFT) and time dependent DFT (TD-DFT) based calculations have been performed to explore NLO responses by adjustment of different A units. The energy gap (Egap) of their highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) was ranged between 0.22-2.43 eV which was also used to calculate their global chemical parameters (GRPs). All the new dyes were subjected to UV-Vis studies revealing their frequencies being red shifted from starting dye (DMBMB). The theoretical investigations like frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis was used to investigate their intramolecular charge transfer (ICT). The dye DMBMB6 had the greatest linear polarizability, first hyperpolarizability (αtotal), and second order hyperpolarizability (ßtotal) for all the developed dyes. In conclusion, due of their low ICT, all the dyes showed potential NLO features. Scientific researchers would be able to harness these NLO features to discover NLO materials for current and future uses.

19.
Mar Drugs ; 20(11)2022 Oct 31.
Artículo en Inglés | MEDLINE | ID: mdl-36355010

RESUMEN

Phlorotannins play a role in biological functions to protect the cells against UV and oxidative damage in brown algae. We hypothesized that these compounds can function as photo-protectors and antioxidants in skin care formulations. Two types of extracts (water (FV-WE) and 67% v/v ethanol (FV-EE)) from Fucus vesiculosus were obtained with a phlorotannin content between 7-14% in dry extract. Exposure to sun light during growth was included as a factor on the phlorotannin content but did not influence the phlorotannin content. However, green colored F. vesiculosus had lower total phenolic content (TPC) (FV-WE = 6.9 g GAE 100 g-1 dw, FV-EE = 7.8 g GAE 100 g-1 dw) compared to those with a yellow/brownish color (FV-WE = 10.4-13.7 g GAE 100 g-1 dw, FV-EE = 11.2-14.0 g GAE 100 g-1 dw). UVA and UVB photo protective capabilities of the extracts through different biological effective protection factors (BEPFs) were evaluated using in vitro methods; the Mansur method for sun protection factor (SPF) and calculation of effective solar absorption radiation (%ESAR) to determine SPF and UVA protection factor (UVA-PF) of the extract and in seaweed enriched lotion. The SPF was negligible, when evaluating FV-WE in lotion (10 and 20% w/w). Moreover, %ESAR of the FV-WE showed SPF and some UVA-PF, but not enough to give sufficient SPF in lotions (10% w/w). It was concluded that the concentration of UV protecting compounds in the extracts was too low to and that further fractionation and purification of phlorotannins is needed to increase the SPF.


Asunto(s)
Cosmecéuticos , Fucus , Phaeophyta , Antioxidantes/farmacología , Extractos Vegetales/farmacología
20.
Int J Mol Sci ; 23(22)2022 Nov 12.
Artículo en Inglés | MEDLINE | ID: mdl-36430446

RESUMEN

Lysyl oxidase-2 (LOXL2) is a Cu2+ and lysine tyrosylquinone (LTQ)-dependent amine oxidase that catalyzes the oxidative deamination of peptidyl lysine and hydroxylysine residues to promote crosslinking of extracellular matrix proteins. LTQ is post-translationally derived from Lys653 and Tyr689, but its biogenesis mechanism remains still elusive. A 2.4 Å Zn2+-bound precursor structure lacking LTQ (PDB:5ZE3) has become available, where Lys653 and Tyr689 are 16.6 Å apart, thus a substantial conformational rearrangement is expected to take place for LTQ biogenesis. However, we have recently shown that the overall structures of the precursor (no LTQ) and the mature (LTQ-containing) LOXL2s are very similar and disulfide bonds are conserved. In this study, we aim to gain insights into the spatial arrangement of LTQ and the active site Cu2+ in the mature LOXL2 using a recombinant LOXL2 that is inhibited by 2-hydrazinopyridine (2HP). Comparative UV-vis and resonance Raman spectroscopic studies of the 2HP-inhibited LOXL2 and the corresponding model compounds and an EPR study of the latter support that 2HP-modified LTQ serves as a tridentate ligand to the active site Cu2. We propose that LTQ resides within 2.9 Å of the active site of Cu2+ in the mature LOXL2, and both LTQ and Cu2+ are solvent-exposed.


Asunto(s)
Lisina , Proteína-Lisina 6-Oxidasa , Lisina/metabolismo , Proteína-Lisina 6-Oxidasa/metabolismo , Dominio Catalítico , Quinonas/química
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