Your browser doesn't support javascript.
loading
Show: 20 | 50 | 100
Results 1 - 20 de 71
Filter
1.
J Fluoresc ; 2024 Apr 01.
Article in English | MEDLINE | ID: mdl-38558125

ABSTRACT

In the present work, we synthesized 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ) using a microwave-assisted synthesis method. The physicochemical structural analysis of the synthesized compound utilizing 1H-NMR, 13C-NMR, and FT-IR spectroscopy techniques. The photophysical properties of 3MSQ was examined through absorption and fluorescence spectroscopy. Spectroscopic analyses revealed a bathochromic shift in both absorption and fluorescence spectra, attributed to the π → π* transition. Ground and excited state dipole moments was experimentally determined using the solvatochromic shift method, employing various correlations such as Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's equations, and solvent polarity parameters. Our findings indicate that the excited state dipole moments exceed those of the ground state, suggesting increased polarity in the excited state. Further, the while detailed bond length, bond angles, dihedral angles, Mulliken charge distribution, ground state dipole moments and HOMO-LUMO energy gap estimated through ab initio computations using Gaussian-09W. The value of energy band gap obtained from both the methods are in good agreement. Furthermore, employing DFT computational analysis, we identified reactive centers such as electrophilic and nucleophilic sites using molecular electrostatic potential (MESP) 3D plots. Additionally, CIE chromaticity analysis was performed to understand the photoluminescent properties of 3MSQ. The insights derived from these analyses contribute to a better understanding of the molecule's electronic structure, photophysical properties, and solute-solvent interactions, thus providing valuable information regarding its behaviour and characteristics under diverse conditions. These results contribute to a comprehensive understanding of the molecular structure and properties of 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ).

2.
Chem Rec ; 24(2): e202300249, 2024 Feb.
Article in English | MEDLINE | ID: mdl-37786285

ABSTRACT

The review compiles information on the spectral classification of flavonoids, the changes in their electronic structure upon complex formation, and the manifestation of these changes in the absorption and emission spectra. Part of the review is devoted to the regioselectivity of the complex formation process, including types of complexation sites, the structure of chelates and 'open' complexes, and the correlation between the structure of complexes and their spectral properties. The interplay between complex formation and other processes occurring in flavonoids during electronic excitation is also considered, such as intramolecular inter-fragment charge transfer (ICT) and intramolecular proton transfer (ESIPT). The review also contains systematic data on the study of regioselectivity and spectral properties of flavone complexes, obtained by the author and their colleagues over the past decades.

3.
Animals (Basel) ; 13(19)2023 Oct 03.
Article in English | MEDLINE | ID: mdl-37835693

ABSTRACT

The physical properties (hair diameter, hair length, haircoat depth and haircoat density) and spectral properties (absorptivity, reflectivity, transmissivity) of the hair and haircoat of cattle are inputs to heat and moisture exchange between the skin surface and the surrounding environment, and thus play a critical role in body temperature regulation. Physical and spectral properties of haircoats also play an important role in protecting the skin against penetration of ultraviolet radiation. The focus of this review is to identify accurate and consistent measurement procedures of these properties. Additionally, the paper shows the utilization of the properties on heat exchange models and their implications on voluntary thermoregulation of cattle. To highlight the effects and benefits of haircoat color vis-à-vis solar radiation and its implication on ecological habitation, a brief explanation is provided using polar bears (white haircoat in a cold environment) and black goats in a hot desert environment.

4.
Sci Total Environ ; 882: 163500, 2023 Jul 15.
Article in English | MEDLINE | ID: mdl-37076010

ABSTRACT

Brown carbon (BrC), known as light-absorbing organic aerosol in the near-ultraviolet (UV) and short visible region, plays a significant role in the global and regional climate change. A detailed understanding of the spectral optical properties of BrC is beneficial for reducing the uncertainty in radiative forcing calculation. In this work, the spectral properties of primary BrC were investigated by using a four-wavelength broadband cavity-enhanced albedometer with central wavelengths at 365, 405, 532 and 660 nm. The BrC samples were generated by the pyrolysis of three types of wood. During the pyrolysis process, the measured average single scattering albedo (SSA) at 365 nm was about 0.66 to 0.86, where the average absorption Ångström exponent (AAE) was between 5.8 and 7.8, and the average extinction Ångström exponent (EAE) was within 2.1 to 3.5. The full spectral measurement of SSA (300-700 nm) was realized by an optical retrieval method and the retrieved SSA spectrum was directly applied to evaluate aerosol direct radiative forcing (DRF) efficiency. The DRF efficiency over ground of various primary BrC emissions increased from 5.3 % to 68 % as compared to the non-absorbing organic aerosol assumption. A decrease of about 35 % in SSA would cause the DRF efficiency over ground to change from cooling effect to warming effect (from -0.33 W/m2 to +0.15 W/m2) in the near-UV band (365-405 nm). The DRF efficiency over ground of strongly absorptive primary BrC (lower SSA) contributed 66 % more than weakly absorptive primary BrC (higher SSA). These findings proved the importance of broadband spectral properties of BrC, which are substantial for radiative forcing evaluation of BrC and should be considered in global climate models.

5.
Environ Sci Pollut Res Int ; 30(4): 9543-9557, 2023 Jan.
Article in English | MEDLINE | ID: mdl-36057063

ABSTRACT

Natural colloids (NCs) are heterogeneous mixtures of particles in the aquatic environments that are strongly influenced by land use and water quality between terrestrial and aquatic environments. However, the relevant study paid little attention to the difference among the waters with different sizes of particles (e.g., suspended particulate matter (SPM), NCs, and the truly soluble substances). In this study, the spectral properties of these different waters were investigated from different land-use types in the Yuan River basin, China. Results of the UV-visible absorption spectral showed that with the particle size increased, the aromaticity, chromophoric dissolved organic matter, and humification degree of organic matter increased, while the condensation degree decreased. Data analysis from the fluorescence indices indicated that the source and the autochthonous feature of the truly soluble substances differed from that of NCs and SPM, whereas the protein-like component was mainly combined with the relatively larger size of particles (i.e., SPM and NCs), especially the downstream. Although the spectral characteristics of the water samples were strongly influenced by the water quality (> 45%), the land-use type might be the real potential impactor. Furthermore, the influence of land-use type on the spectral properties differed between the large and small scale of the buffer strips and between the mainstream and the tributaries. And this effect was more significant on the fluorescence properties in the mainstream and the spectral properties for NCs than for SPM. The study helps to understand the biogeochemical effects of the waters with different particle sizes.


Subject(s)
Particulate Matter , Water Quality , Particle Size , Particulate Matter/analysis , China , Rivers , Colloids/analysis , Spectrometry, Fluorescence
6.
Braz. j. biol ; 83: 1-8, 2023. map, tab, graf
Article in English | LILACS, VETINDEX | ID: biblio-1468865

ABSTRACT

The intertidal rocky shores in continental Chile have high species diversity mainly in northern Chile (18-27° S), and one of the most widespread species is the gastropod Echinolittorina peruviana (Lamarck, 1822). The aim of the present study is do a first characterization of spatial distribution of E. peruviana in along rocky shore in Antofagasta town in northern Chile. Individuals were counted in nine different sites that also were determined their spectral properties using remote sensing techniques (LANDSAT ETM+). The results revealed that sites without marked human intervention have more abundant in comparison to sites located in the town, also in all studied sites was found an aggregated pattern, and in six of these sites were found a negative binomial distribution. The low density related to sites with human intervention is supported when spectral properties for sites were included. These results would agree with other similar results for rocky shore in northern and southern Chile.


As costas rochosas entremarés no Chile continental apresentam alta diversidade de espécies, principalmente no norte do país (18-27 ° S), e uma das espécies mais difundidas é o gastrópode Echinolittorina peruviana (Lamarck, 1822). O objetivo do presente estudo é fazer uma primeira caracterização da distribuição espacial de E. peruviana no costão rochoso da cidade de Antofagasta no norte do Chile. Os indivíduos foram contados em nove locais diferentes onde também foram determinadas suas propriedades espectrais usando técnicas de sensoriamento remoto (LANDSAT ETM +). Os resultados revelaram que os locais sem intervenção humana marcada apresentam maior abundância em comparação aos locais localizados no município. Também em todos os locais estudados foi encontrado um padrão agregado, sendo que em seis desses locais foi encontrada uma distribuição binomial negativa. A baixa densidade relacionada a sites com intervenção humana é suportada quando as propriedades espectrais para sites foram incluídas. Esses resultados concordariam com outros resultados semelhantes para costões rochosos no norte e no sul do Chile.


Subject(s)
Animals , Marine Environment , Coasts , Gastropoda/growth & development , Remote Sensing Technology , Binomial Distribution
7.
Braz. j. biol ; 832023.
Article in English | LILACS-Express | LILACS, VETINDEX | ID: biblio-1469081

ABSTRACT

Abstract The intertidal rocky shores in continental Chile have high species diversity mainly in northern Chile (18-27° S), and one of the most widespread species is the gastropod Echinolittorina peruviana (Lamarck, 1822). The aim of the present study is do a first characterization of spatial distribution of E. peruviana in along rocky shore in Antofagasta town in northern Chile. Individuals were counted in nine different sites that also were determined their spectral properties using remote sensing techniques (LANDSAT ETM+). The results revealed that sites without marked human intervention have more abundant in comparison to sites located in the town, also in all studied sites was found an aggregated pattern, and in six of these sites were found a negative binomial distribution. The low density related to sites with human intervention is supported when spectral properties for sites were included. These results would agree with other similar results for rocky shore in northern and southern Chile.


Resumo As costas rochosas entremarés no Chile continental apresentam alta diversidade de espécies, principalmente no norte do país (18-27 ° S), e uma das espécies mais difundidas é o gastrópode Echinolittorina peruviana (Lamarck, 1822). O objetivo do presente estudo é fazer uma primeira caracterização da distribuição espacial de E. peruviana no costão rochoso da cidade de Antofagasta no norte do Chile. Os indivíduos foram contados em nove locais diferentes onde também foram determinadas suas propriedades espectrais usando técnicas de sensoriamento remoto (LANDSAT ETM +). Os resultados revelaram que os locais sem intervenção humana marcada apresentam maior abundância em comparação aos locais localizados no município. Também em todos os locais estudados foi encontrado um padrão agregado, sendo que em seis desses locais foi encontrada uma distribuição binomial negativa. A baixa densidade relacionada a sites com intervenção humana é suportada quando as propriedades espectrais para sites foram incluídas. Esses resultados concordariam com outros resultados semelhantes para costões rochosos no norte e no sul do Chile.

8.
Braz. j. biol ; 83: e246889, 2023. tab, graf
Article in English | LILACS, VETINDEX | ID: biblio-1285639

ABSTRACT

Abstract The intertidal rocky shores in continental Chile have high species diversity mainly in northern Chile (18-27° S), and one of the most widespread species is the gastropod Echinolittorina peruviana (Lamarck, 1822). The aim of the present study is do a first characterization of spatial distribution of E. peruviana in along rocky shore in Antofagasta town in northern Chile. Individuals were counted in nine different sites that also were determined their spectral properties using remote sensing techniques (LANDSAT ETM+). The results revealed that sites without marked human intervention have more abundant in comparison to sites located in the town, also in all studied sites was found an aggregated pattern, and in six of these sites were found a negative binomial distribution. The low density related to sites with human intervention is supported when spectral properties for sites were included. These results would agree with other similar results for rocky shore in northern and southern Chile.


Resumo As costas rochosas entremarés no Chile continental apresentam alta diversidade de espécies, principalmente no norte do país (18-27 ° S), e uma das espécies mais difundidas é o gastrópode Echinolittorina peruviana (Lamarck, 1822). O objetivo do presente estudo é fazer uma primeira caracterização da distribuição espacial de E. peruviana no costão rochoso da cidade de Antofagasta no norte do Chile. Os indivíduos foram contados em nove locais diferentes onde também foram determinadas suas propriedades espectrais usando técnicas de sensoriamento remoto (LANDSAT ETM +). Os resultados revelaram que os locais sem intervenção humana marcada apresentam maior abundância em comparação aos locais localizados no município. Também em todos os locais estudados foi encontrado um padrão agregado, sendo que em seis desses locais foi encontrada uma distribuição binomial negativa. A baixa densidade relacionada a sites com intervenção humana é suportada quando as propriedades espectrais para sites foram incluídas. Esses resultados concordariam com outros resultados semelhantes para costões rochosos no norte e no sul do Chile.


Subject(s)
Humans , Animals , Ecosystem , Gastropoda , Chile
9.
Materials (Basel) ; 15(21)2022 Oct 23.
Article in English | MEDLINE | ID: mdl-36363031

ABSTRACT

A series of 56P2O5-7.5Al2O3-5.9BaO-(28.56-x)K2O-xNa2O-1.51Nd2O3 phosphate glasses with different Na/(Na+K) ratios, which were specially designed for high-power laser application, were prepared by a high-temperature melting method. Except for the density, refractive index, glass transition temperature, and DC conductivity, the chemical durability and spectral properties, as emphasized by high-power and high-energy laser material, were further measured and analyzed. Regarding the chemical durability, the dissolution rates of these glasses do not show an evident mixed alkali effect with increasing the Na/(Na+K) ratio, although the effect is obvious for the glass transition temperature and DC conductivity. To better understand the nature of the dissolution mechanism, the ionic release concentrations of every element are determined. Both Na and K undergo ion exchange, but the ion exchange rate of K is much larger than that of Na. In terms of the spectral properties, the J-O parameters, emission cross-section, radiation lifetime, fluorescence lifetime, effective bandwidth, fluorescence branching ratio, and quantum efficiency are determined from absorption and emission spectra. The trend of Ω2 deviating from linearity indicates that the coordination environment symmetry of Nd3+ ions and the covalence of Nd-O also present an evident mixed alkali effect. The most important finding is that the emission cross-section and fluorescence lifetime of Nd3+ ions at 1053 nm were not affected by the change in the Na/K ratio. According to the above experimental results, the optimized value of the Na/K ratio was determined, based on which the 56P2O5-7.5Al2O3-5.9BaO-(28.56-x)K2O-xNa2O-1.51Nd2O3 glass maintains a high emission cross-section with good chemical durability.

10.
Molecules ; 27(12)2022 Jun 17.
Article in English | MEDLINE | ID: mdl-35745018

ABSTRACT

The veterinary 16-membered macrolide antibiotics tylosin (HTyl, 1a) and tilmicosin (HTilm, 1b) react with copper(II) ions in acetone at metal-to-ligand molar ratio of 1:2 to form blue (2) or green (3) metal(II) coordination species, containing nitrate or chloride anions, respectively. The complexation processes and the properties of 2-3 were studied by an assortment of physicochemical techniques (UV-Vis, EPR, NMR, FTIR, elemental analysis). The experimental data revealed that the main portion of copper(II) ions are bound as neutral EPR-silent dinuclear complexes of composition [Cu2(µ-NO3)2L2] (2a-b) and [Cu2(µ-Cl)2Cl2(HL)2] (3a-b), containing impurities of EPR-active mono-species [Cu(NO3)L] (2a'-b') and [CuCl2(HL)] (3a'-b'). The possible structural variants of the dinuclear- and mono-complexes were modeled by the DFT method, and the computed spectroscopic parameters of the optimized constructs were compared to those measured experimentally. Using such a combined approach, the main coordination unit of the macrolides, involved in the complex formation, was defined to be their mycaminosyl substituent, which acts as a terminal ligand in a bidentate mode through the tertiary nitrogen atom and the oxygen from a deprotonated (2) or non-dissociated (3) hydroxyl group, respectively.


Subject(s)
Coordination Complexes , Copper , Coordination Complexes/chemistry , Copper/chemistry , Crystallography, X-Ray , Ligands , Magnetic Resonance Spectroscopy , Models, Molecular , Tylosin/analogs & derivatives
11.
Bioengineering (Basel) ; 9(5)2022 May 12.
Article in English | MEDLINE | ID: mdl-35621488

ABSTRACT

This paper presents the design and a comparative analysis of the structural and solvation factors on the spectral and biological properties of the BODIPY biomarker with a thioterpene fragment. Covalent binding of the thioterpene moiety to the butanoic acid residue of meso-substituted BODIPY was carried out to find out the membranotropic effect of conjugate to erythrocytes, and to assess the possibilities of its practical application in bioimaging. The molecular structure of the conjugate was confirmed via X-ray, UV/vis-, NMR-, and MS-spectra. It was found that dye demonstrates high photostability and high fluorescence quantum yield (to ~100%) at 514-519 nm. In addition, the marker was shown to effectively penetrate the erythrocytes membrane in the absence of erythrotoxicity. The conjugation of BODIPY with thioterpenoid is an excellent way to increase affinity dyes to biostructures, including blood components.

12.
Spectrochim Acta A Mol Biomol Spectrosc ; 277: 121287, 2022 Sep 05.
Article in English | MEDLINE | ID: mdl-35468375

ABSTRACT

The tautomerism of curcumin (Cur) in water-ethanol solutions in the presence of fumed silica was studied by UV-visible spectroscopy. The results showed that the enol tautomer exists at an ethanol concentration in solution >50%, and with an increase in the water content, the tautomeric equilibrium shifts towards the formation of the keto tautomer. Quantum-chemical calculations (solvation model SM 5.42/6-31G (d), GAMESSPLUS) of various curcumin isomers confirmed that the existence of curcumin keto tautomer in aqueous solution is more thermodynamically favorable. The ratio of keto and enol forms also depends on the dielectric constant of water-ethanol solutions: at ε < 45, only the enol form of curcumin exists, while at ε > 45, the relative amount of the keto tautomer increases in proportion to the dielectric constant. Curcumin tautomers adsorb on fumed silica in different ways. At a low curcumin concentration in the initial solutions (<1.5 × 10-4 M), only the enol tautomer forms a monolayer on the sorbent surface, apparently due to its planar structure. The keto tautomer, characterized by a bent structure, begins to adsorb only at a concentration of Cur > 1.5 × 10-4 M, being a component of molecular aggregates with coplanar geometry.


Subject(s)
Curcumin , Curcumin/chemistry , Ethanol , Gases , Silicon Dioxide , Spectrum Analysis , Water/chemistry
13.
Nanomaterials (Basel) ; 12(8)2022 Apr 08.
Article in English | MEDLINE | ID: mdl-35457977

ABSTRACT

In this study, Yb:YAG-nanocrystal-doped silica glass with high transmission and excellent spectral properties was successfully prepared using a modified sol−gel method. The X-ray diffraction (XRD), micro-Raman spectroscopy, electron paramagnetic resonance (EPR), transmission electron microscopy (TEM), and high-resolution TEM (HR-TEM) analyses confirmed that the Yb:YAG nanocrystals, with their low content, homogeneous distribution, and small crystal size, directly crystallized into the silica glass network without annealing treatment. In contrast with conventional microcrystalline glass having large particles (>0.1 µm) and a large particle content, nanocrystalline glass with a homogeneous distribution and sizes of ~22 nm had higher optical transmittance and better spectral properties. Compared with Yb3+ doped silica glass without nanocrystals, the Yb:YAG-nanocrystal-doped silica glass had a 28% increase in absorption cross-section at 975 nm and a 172% enhanced emission cross-section at 1030 nm without any changes in the spectral pattern of the Yb3+ ions in the silica glass. Meanwhile, the Yb:YAG-doped silica glass with large size and high optical quality was easily prepared. Therefore, the Yb:YAG-nanocrystal-doped silica glass is expected to be a promising near-infrared laser material.

14.
Entropy (Basel) ; 24(2)2022 Jan 28.
Article in English | MEDLINE | ID: mdl-35205496

ABSTRACT

This article investigates the spectral structure of the evolution operators associated with the statistical description of stochastic processes possessing finite propagation velocity. Generalized Poisson-Kac processes and Lévy walks are explicitly considered as paradigmatic examples of regular and anomalous dynamics. A generic spectral feature of these processes is the lower boundedness of the real part of the eigenvalue spectrum that corresponds to an upper limit of the spectral dispersion curve, physically expressing the relaxation rate of a disturbance as a function of the wave vector. We also analyze Generalized Poisson-Kac processes possessing a continuum of stochastic states parametrized with respect to the velocity. In this case, there is a critical value for the wave vector, above which the point spectrum ceases to exist, and the relaxation dynamics becomes controlled by the essential part of the spectrum. This model can be extended to the quantum case, and in fact, it represents a simple and clear example of a sub-quantum dynamics with hidden variables.

15.
Int J Biometeorol ; 66(3): 591-600, 2022 Mar.
Article in English | MEDLINE | ID: mdl-34988681

ABSTRACT

Pigments are known to modify the spectral properties of foliage, which in turn affect the amount of radiant energy stored by the plant canopy. Studies have shown that red pigments (anthocyanin) increase leaf absorptivity of solar radiation, but little is known about their effect on canopy net radiation and temperature. We hypothesized that increased absorptivity of solar radiation caused by red pigments would result in higher canopy temperature when compared to that of a green canopy. To better understand the role of red pigments on canopy net radiation and temperature, we conducted a study where we measured leaf spectral properties, canopy spectral reflectivity, stomatal conductance, net radiation, and leaf and canopy temperature of red and green cotton (Gossypium hirsutum L.) canopies. On average, albedo of the red canopy was 0.02 lower than that of the green canopy, and most of the differences in reflected solar irradiance were in near-infrared wavelengths. Red canopy had greater net radiation than the green canopy throughout the measurement period, and that was due to its lower albedo. Red canopy was about 1 °C warmer than the green canopy on average; however, computer simulation indicates that albedo was of secondary importance in controlling canopy temperature. Contrary to our hypothesis, results suggest that lower stomatal conductance in the red leaves was the main driver of canopy temperature differences between red and green canopies.


Subject(s)
Gossypium , Plant Leaves , Computer Simulation , Plant Leaves/radiation effects , Sunlight , Temperature
16.
Molecules ; 28(1)2022 Dec 24.
Article in English | MEDLINE | ID: mdl-36615349

ABSTRACT

Low-dimensional graphene-based nanomaterials are interesting due to their cutting-edge electronic and magnetic properties. Their large surface area, strong mechanical resistance, and electronic properties have enabled potential pharmaceutical and opto-electronic applications. Graphene nanoribbons (GNRs) are graphene strips of nanometer size possessing zigzag and armchair edge geometries with tunable widths. Despite the recent developments in the characterization, design and synthesis of GNRs, the study of electronic, magnetic and topological properties, GNRs continue to pose a challenge owing to their multidimensionality. In this study, we obtain the topological and electronic properties of a series of wave-like nanoribbons comprising nanographene units with zigzag-shaped edges. The edge partition techniques based on the convex components are employed to compute the mathematical formulae of molecular descriptors for the wave-like zigzag GNRs. We have also obtained the spectral and energetic properties including HOMO-LUMO gaps, bond delocalization energies, resonance energies, 13C NMR and ESR patterns for the GNRs. All of these computations reveal zero to very low HOMO-LUMO gaps that make these nanoribbons potential candidates for topological spintronics.


Subject(s)
Graphite , Nanostructures , Nanotubes, Carbon , Carbon-13 Magnetic Resonance Spectroscopy , Electronics
17.
Environ Sci Pollut Res Int ; 29(15): 21517-21527, 2022 Mar.
Article in English | MEDLINE | ID: mdl-34766222

ABSTRACT

Dissolved black carbon (DBC) is regarded as an important part of the natural organic matter pool. However, it is unclear about DBC's photochemical activity and the relationships between reactive intermediates (RIs) and the molecular structure of DBC remain unclear. In this study, we investigate the photochemical formation ability of RIs and spectral parameters (E2/E3, S275-295) of DBC made from five types of plants at five pyrolysis temperatures. The results showed that there were good linear regressions between the RI quantum yields and the spectral parameters (E2/E3, S275-295), and this was indicative of the RI generation prediction from DBC under solar irradiation. The DBC-mediated photochemical experiment of sulfadiazine revealed that 3DBC* was the primary active species for the indirect photodegradation of sulfadiazine. Further studies indicated that a linear relationship was observed between the indirect photodegradation ability of sulfadiazine induced directly by 3DBC* at different pyrolysis temperatures and the 3DBC* quantum yields or E2/E3. These findings indicate that the simple models of the RI quantum yield as a function of spectral parameters can be used to evaluate the degradation of pollutants with known DBC spectral parameters.


Subject(s)
Sunlight , Water Pollutants, Chemical , Carbon , Photochemical Processes , Photolysis , Sulfadiazine , Water Pollutants, Chemical/analysis
18.
Spectrochim Acta A Mol Biomol Spectrosc ; 268: 120638, 2022 Mar 05.
Article in English | MEDLINE | ID: mdl-34840052

ABSTRACT

This paper is devoted to the design of a fluorescent probe based on meso-carboxysubstituted-BODIPY with a thioterpene fragment. The functional replacement of the methoxy group in the BODIPY molecule on a thioterpene fragment was carried out in order to find out the antiplatelet and anticoagulant action mechanisms of thioterpenoids and to assess the membrane and receptor factors contributions. The molecular structure of the conjugate was confirmed via UV/vis-, NMR- and MS-spectra. It is found that the probe is a high fluorescence quantum yield (to âˆ¼ 100%) in the blue-green region at 509-516 nm. Molecular docking of all studied molecules showed that the BODIPY with terpenoid conjugation is an excellent way to increase their affinity to platelet receptor P2Y12.


Subject(s)
Boron Compounds , Fluorescent Dyes , Molecular Docking Simulation , Molecular Structure
19.
Theory Biosci ; 140(3): 265-277, 2021 Oct.
Article in English | MEDLINE | ID: mdl-34268705

ABSTRACT

Complex systems of intracellular biochemical reactions have a central role in regulating cell identities and functions. Biochemical reaction systems are typically studied using the language and tools of graph theory. However, graph representations only describe pairwise interactions between molecular species and so are not well suited to modelling complex sets of reactions that may involve numerous reactants and/or products. Here, we make use of a recently developed hypergraph theory of chemical reactions that naturally allows for higher-order interactions to explore the geometry and quantify functional redundancy in biochemical reactions systems. Our results constitute a general theory of automorphisms for oriented hypergraphs and describe the effect of automorphism group structure on hypergraph Laplacian spectra.


Subject(s)
Algorithms
20.
Int J Mol Sci ; 22(11)2021 May 25.
Article in English | MEDLINE | ID: mdl-34070488

ABSTRACT

The electronic nature of 4-hydroxy-1H-pyrrolo[3,4-c]pyridine-1,3,6(2H,5H)-trione (HPPT) was comprehensively investigated in liquid media at room temperature using steady-state and time-resolved femtosecond transient absorption spectroscopic techniques. The analysis of the linear photophysical and photochemical parameters of HPPT, including steady-state absorption, fluorescence and excitation anisotropy spectra, along with the lifetimes of fluorescence emission and photodecomposition quantum yields, revealed the nature of its large Stokes shift, specific changes in the permanent dipole moments under electronic excitation, weak dipole transitions with partially anisotropic character, and high photostability. Transient absorption spectra of HPPT were obtained with femtosecond resolution and no characteristic solvate relaxation processes in protic (methanol) solvent were revealed. Efficient light amplification (gain) was observed in the fluorescence spectral range of HPPT, but no super-luminescence and lasing phenomena were detected. The electronic structure of HPPT was also analyzed with quantum-chemical calculations using a DFT/B3LYP method and good agreement with experimental data was shown. The development and investigation of new pyrrolo[3,4-c]pyridine derivatives are important due to their promising fluorescent properties and potential for use in physiological applications.


Subject(s)
Electrons , Fluorescent Dyes/chemistry , Pyridines/chemistry , Pyrroles/chemistry , Spectrum Analysis , Computational Chemistry , Fluorescence , Fluorescent Dyes/chemical synthesis , Molecular Structure , Quantum Theory , Solvents/chemistry
SELECTION OF CITATIONS
SEARCH DETAIL
...