Age-associated pathophysiological changes such as neurodegenerative diseases are multifactorial conditions with increasing incidence and no existing cure. The possibility of altering the progression ...and development of these multifactorial diseases through diet is an attractive approach with increasing supporting data. Epidemiological and clinical studies have highlighted the health potential of diets rich in fruits and vegetables. Such food sources are rich in (poly)phenols, natural compounds increasingly associated with health benefits, having the potential to prevent or retard the development of various diseases. However, absorption and the blood concentration of (poly)phenols is very low when compared with their corresponding (poly)phenolic metabolites. Therefore, these serum-bioavailable metabolites are much more promising candidates to overcome cellular barriers and reach target tissues, such as the brain. Bearing this in mind, it will be reviewed that the molecular mechanisms underlying (poly)phenolic metabolites effects, range from 0.1 to <50 μM and their role on neuroinflammation, a central hallmark in neurodegenerative diseases.
Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The ...integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods.
This paper presents SOAP 2.0, a new version of the Spot Oscillation And Planet (SOAP) code that estimates in a simple way the photometric and radial velocity (RV) variations induced by active ...regions. The inhibition of the convective blueshift (CB) inside active regions is considered, as well as the limb brightening effect of plages, a quadratic limb darkening law, and a realistic spot and plage contrast ratio. SOAP 2.0 shows that the activity-induced variation of plages is dominated by the inhibition of the CB effect. For spots, this effect becomes significant only for slow rotators. In addition, in the case of a major active region dominating the activity-induced signal, the ratio between the FWHM and the RV peak-to-peak amplitudes of the cross correlation function can be used to infer the type of active region responsible for the signal for stars with v sin i < or =, slant 8 kms super(-1). A ratio smaller than three implies a spot, while a larger ratio implies a plage. Using the observation of HD 189733, we show that SOAP 2.0 manages to reproduce the activity variation as well as previous simulations when a spot is dominating the activity-induced variation. In addition, SOAP 2.0 also reproduces the activity variation induced by a plage on the slowly rotating star alpha Cen B, which is not possible using previous simulations. Following these results, SOAP 2.0 can be used to estimate the signal induced by spots and plages, but also to correct for it when a major active region is dominating the RV variation.
We study solutions for the Klein–Gordon equation with vector and scalar potentials of the Coulomb types under the influence of noninertial effects in the cosmic string spacetime. We also investigate ...a quantum particle described by the Klein–Gordon oscillator in the background spacetime generated by a cosmic string. An important result obtained is that the noninertial effects restrict the physical region of the spacetime where the particle can be placed. In addition, we show that these potentials can form bound states for the Klein–Gordon equation in this kind of background.
Here, a comprehensive photophysical investigation of a the emitter molecule DPTZ‐DBTO2, showing thermally activated delayed fluorescence (TADF), with near‐orthogonal electron donor (D) and acceptor ...(A) units is reported. It is shown that DPTZ‐DBTO2 has minimal singlet–triplet energy splitting due to its near‐rigid molecular geometry. However, the electronic coupling between the local triplet (3LE) and the charge transfer states, singlet and triplet, (1CT, 3CT), and the effect of dynamic rocking of the D–A units about the orthogonal geometry are crucial for efficient TADF to be achieved. In solvents with low polarity, the guest emissive singlet 1CT state couples directly to the near‐degenerate 3LE, efficiently harvesting the triplet states by a spin orbit coupling charge transfer mechanism (SOCT). However, in solvents with higher polarity the emissive CT state in DPTZ‐DBTO2 shifts below (the static) 3LE, leading to decreased TADF efficiencies. The relatively large energy difference between the 1CT and 3LE states and the extremely low efficiency of the 1CT to 3CT hyperfine coupling is responsible for the reduction in TADF efficiency. Both the electronic coupling between 1CT and 3LE, and the (dynamic) orientation of the D–A units are thus critical elements that dictate reverse intersystem crossing processes and thus high efficiency in TADF.
The crucial step in the thermally activated delayed fluorescence (TADF) mechanism is the reverse intersystem crossing that converts triplet to singlet states. Here we show that this is mediated by a spin orbit charge transfer (CT) mechanism between the CT manifold and a local triplet state, and requires dynamic rocking about the D‐A bond. This explains how molecular geometry and environment influences TADF and the photophysics of D‐A‐D molecules.
An optical dual sensor for oxygen and temperature is presented that is highly oxygen sensitive and covers a broad temperature range. Dual sensing is based on luminescence lifetime measurements. The ...novel sensor contains two luminescent compounds incorporated into polymer films. The temperature-sensitive dye (ruthenium tris-1,10-phenanthroline) has a highly temperature-dependent luminescence and is incorporated in poly(acrylonitrile) to avoid cross-sensitivity to oxygen. Fullerene C70 was used as the oxygen-sensitive probe owing to its strong thermally activated delayed fluorescence at elevated temperatures that is extremely oxygen sensitive. The cross-sensitivity of C70 to temperature is accounted for by means of the temperature sensor. C70 is incorporated into a highly oxygen-permeable polymer, either ethyl cellulose or organosilica. The two luminescent probes have different emission spectra and decay times, and their emissions can be discriminated using both parameters. Spatially resolved sensing is achieved by means of fluorescence lifetime imaging. The response times of the sensor to oxygen are short. The dual sensor exhibits a temperature operation range between at least 0 and 120 °C, and detection limits for oxygen in the ppbv range, operating for oxygen concentrations up to at least 50 ppmv. These ranges outperform all dual oxygen and temperature sensors reported so far. The dual sensor presented in this study is especially appropriate for measurements under extreme conditions such as high temperatures and ultralow oxygen levels. This dual sensor is a key step forward in a number of scientifically or commercially important applications including food packaging, for monitoring of hyperthermophilic microorganisms, in space technology, and safety and security applications in terms of detection of oxygen leaks.
Fluorescence and phosphorescence are two forms of photoluminescence used in modern research and in practical applications. The early observations of these phenomena, before the emergence of quantum ...theory, highlight the investigation into the mechanism of light emission. In contrast to incandescence, photoluminescence does not require high temperatures and does not usually produce noticeable heat. Such a “cold light” was the object of an interesting controversy in the 19th century: does it fit into thermodynamics? The early applications, such as the fluorescent tube, fluorescence analysis, and fluorescent tracers, are described.
The statistical validation of transiting exoplanets proved to be an efficient technique to secure the nature of small exoplanet signals which cannot be established by purely spectroscopic means. ...However, the spectroscopic diagnoses are providing us with useful constraints on the presence of blended stellar contaminants. In this paper, we present how a contaminating star affects the measurements of the various spectroscopic diagnoses as a function of the parameters of the target and contaminating stars using the model implemented into the pastis planet-validation software. We find particular cases for which a blend might produce a large radial velocity signal but no bisector variation. It might also produce a bisector variation anticorrelated with the radial velocity one, as in the case of stellar spots. In those cases, the full width at half-maximum variation provides complementary constraints. These results can be used to constrain blend scenarios for transiting planet candidates or radial velocity planets. We review all the spectroscopic diagnoses reported in the literature so far, especially the ones to monitor the line asymmetry. We estimate their uncertainty and compare their sensitivity to blends. Based on that, we recommend the use of BiGauss which is the most sensitive diagnosis to monitor line-profile asymmetry. In this paper, we also investigate the sensitivity of the radial velocities to constrain blend scenarios and develop a formalism to estimate the level of dilution of a blended signal. Finally, we apply our blend model to re-analyse the spectroscopic diagnoses of HD 16702, an unresolved face-on binary which exhibits bisector variations.
We study the unconventional superconducting correlations caused by a single isolated magnetic impurity in a conventional s-wave superconductor. Because of the local breaking of time-reversal ...symmetry, the impurity induces unconventional superconductivity, which is even in both space and spin variables but odd under time inversion. We derive an exact proportionality relation between the even-frequency component of the local electron density of states and the imaginary part of the odd-frequency local pairing function. By applying this relation to scanning tunneling microscopy spectra taken on top of magnetic impurities immersed in a Pb/Si(111) monolayer, we show experimental evidence of the occurrence of the odd-frequency pairing in these systems and explicitly extract its superconducting function from the data.
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