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We study the nonlinear absorptive and dispersive optical properties of molecular systems immersed in a thermal reservoir interacting with a four-wave mixing (FWM) signal. Residual spin-orbit Hamiltonians are considered in order to take into account the internal structure of the molecule. As system parameters in the dissipation processes, transverse and longitudinal relaxation times are considered for stochastic solute–solvent interaction processes. The intramolecular coupling effects on the optical responses are studied using a molecule model consisting of two coupled harmonic curves of electronic energies with displaced minima in nuclear energies and positions. In this study, the complete frequency space is considered through the pump–probe detuning, without restricting the derivations to only maximums of population oscillations. This approach opens the possibility of studying the behavior of optical responses, which is very useful in experimental design. Our results indicate the sensitivity of the optical responses to parameters of the molecular structure as well as to those derived from the photonic process of FWM signal generation. [ABSTRACT FROM AUTHOR]

Bioelectrical impedance analysis (BIA) is a method used to estimate body composition, and it relies mainly on the body's water content. Insufficient body water can introduce bias to body composition scores. Purpose: To determine the effect of body weight loss elicited by passive dehydration on body composition scores, including phase angle (PhA). Methods: Twenty-five euhydrated apparently healthy and physically active men's (age = 22.6 ± 3.3 yr.; body mass = 76.7 ± 15.9 kg; height = 172.0 ± 6.3 cm) body composition variables and PhA were measured before and after sitting quietly for 5 h in a controlled environment (26.6 ± 1.7 °C, 72 ± 4.9%RH). Results: It was found that five hours of passive dehydration caused a loss in body weight (Δ = 0.76 ± 0.34 kg, p < 0.05) and a decrease in body fat estimation (Δ = 0.90 ± 0.87 kg, p < 0.001). Additionally, an increase in ECW (Δ = 0.12 ± 0.30 L, p < 0.021) and PhA (Δ = 0.10 ± 0.15°, p < 0.005) was observed. Conclusion: Body weight loss due to passive dehydration decreased BIA-derived fat mass, and increased extracellular water and PhA in physically active and apparently healthy men. Nonetheless, these changes had a negligible effect on the accuracy of the equipment, rendering them clinically insignificant. [ABSTRACT FROM AUTHOR]

In this work, the cell line SW620-GFP has been used in a complete magnetic hyperthermia assay, from the preparation of the ferrofluid with folate-coated iron oxide nanoparticles to in vivo experiments. The physical and chemical characterization of the nanoparticles evidenced their superparamagnetic behaviour, an average diameter of 12 ± 4 nm, a 2 nm coat thickness, and a high-power loss density. The main innovation of the work is the exclusive capability of viable SW620-GFP cells to emit fluorescence, enabling fast analysis of both, cell viability in vitro with an epifluorescence microscope and tumour size and shape in vivo in a non-invasive manner using the iBox technology. Moreover, with this imaging technique, it was possible to demonstrate the successful tumour size reduction in mice applying magnetic hyperthermia three times a week over 3 weeks. [ABSTRACT FROM AUTHOR]

Anthocyanins are colored water-soluble plant pigments. Upon consumption, anthocyanins are quickly absorbed and can penetrate the blood–brain barrier (BBB). Research based on population studies suggests that including anthocyanin-rich sources in the diet lowers the risk of neurodegenerative diseases. The copigmentation caused by copigments is considered an effective way to stabilize anthocyanins against adverse environmental conditions. This is attributed to the covalent and noncovalent interactions between colored forms of anthocyanins (flavylium ions and quinoidal bases) and colorless or pale-yellow organic molecules (copigments). The present work carried out a theoretical study of the copigmentation process between cyanidin and resveratrol (CINRES). We used three levels of density functional theory: M06-2x/6-31g+(d,p) (d3bj); ωB97X-D/6-31+(d,p); APFD/6-31+(d,p), implemented in the Gaussian16W package. In a vacuum, the CINRES was found at a copigmentation distance of 3.54 Å between cyanidin and resveratrol. In water, a binding free energy ∆G was calculated, rendering −3.31, −1.68, and −6.91 kcal/mol, at M06-2x/6-31g+(d,p) (d3bj), ωB97X-D/6-31+(d,p), and APFD/6-31+(d,p) levels of theory, respectively. A time-dependent density functional theory (TD-DFT) was used to calculate the UV spectra of the complexes and then compared to its parent molecules, resulting in a lower energy gap at forming complexes. Excited states' properties were analyzed with the ωB97X-D functional. Finally, Shannon aromaticity indices were calculated and isosurfaces of non-covalent interactions were evaluated. [ABSTRACT FROM AUTHOR]

Recently, we reported a new fibroblast activation protein (FAP) inhibitor radiopharmaceutical based on the 99mTc-((R)-1-((6-hydrazinylnicotinoyl)-D-alanyl) pyrrolidin-2-yl) boronic acid (99mTc-HYNIC-D-Alanine-BoroPro)(99mTc-HYNIC-iFAP) structure for tumor microenvironment SPECT imaging. This research aimed to synthesize 68Ga-[2,2′,2″,2‴-(2-(4-(2-(5-(((S)-1-((S)-2-boronopyrrolidin-1-yl)-1-oxopropan-2-yl)carbamoyl)pyridin-2-yl)hydrazine-1-carbothioamido)benzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid] (68Ga-DOTA-D-Alanine-BoroPro)(68Ga-iFAP) as a novel radiotracer for PET imaging and evaluate its usefulness for FAP expression in malignant and non-malignant tissues. The coupling of p-SCN-benzene DOTA with HYNIC-iFAP was used for the chemical synthesis and further labeling with 68Ga. Radiochemical purity was verified by radio-HPLC. The specificity of 68Ga-iFAP was evaluated in HCT116 cells, in which FAP expression was verified by immunofluorescence and Western blot. Biodistribution and biokinetic studies were performed in murine models. 68Ga-iFAP uptake at the myocardial level was assessed in mice with induced infarction. First-in-human images of 68Ga-iFAP in healthy subjects and patients with myocardial infarction, glioblastoma, prostate cancer, and breast cancer were also obtained. DOTA-D-Alanine BoroPro was prepared with a chemical purity of 98% and was characterized by UPLC mass spectroscopy, FT-IR, and UV-vis. The 68Ga-iFAP was obtained with a radiochemical purity of >95%. In vitro and in vivo studies demonstrated 68Ga-iFAP-specific recognition for FAP, rapid renal elimination, and adequate visualization of the glioblastoma, breast tumor, prostate cancer, and myocardial infarction sites. The results of this research justify further dosimetry and clinical trials to establish the specificity and sensitivity of 68Ga-iFAP PET for FAP expression imaging. [ABSTRACT FROM AUTHOR]

The mulching of agricultural soils has been identified as a viable solution to sequester carbon into the soil, increase soil health, and fight desertification. This is why it is a promising solution for carbon farming in Mediterranean areas. Models are used to project the effects of agricultural practices on soil organic carbon in the future for various soil and climatic conditions, and to help policy makers and farmers assess the best way to implement carbon farming strategies. Here, we modified the widely used RothC model to include mulching practices and their direct and indirect effects on soil organic matter input, soil temperature changes, and soil hydraulic balance. We then calibrated and tested our modified RothC (RothC_MM) using the dataset collected in two field mulching experiments, and we used the tested RothC_MM to estimate the expected soil carbon sequestration due to mulching by the year 2050 for the Valencian Community (Spain). Our results show that RothC_MM improved the fit with the experimental data with respect to basic RothC; RothC_MM was able to model the effects of mulch on soil temperature and soil water content and to predict soil organic carbon (SOC) and CO2 observations taken in the field. [ABSTRACT FROM AUTHOR]

With the ultimate goal of developing models that involve the use of environmental variables, a GIS-based application is being developed that is circumscribed to the region of Galicia (Spain). Ten-minute data of six meteorological variables were collected from 150 stations of the MeteoGalicia network over a period of 18 years, but the time series data are not complete. In order to estimate missing rainfall data, four imputation methods were evaluated in this study: missForest, MICE, Amelia II, and inverse distance weighting (IDW). Crossvalidation results show that the precipitation is out of phase in the different stations due to their geographical locations, and the imputation can be improved with a displacement of the time series; on the other hand, the missForest method provided better results in the imputation of this meteorological variable than the MICE, Amelia, or IDW. [ABSTRACT FROM AUTHOR]

The racemization of biomolecules in the active site can reduce the biological activity of drugs, and the mechanism involved in this process is still not fully comprehended. The present study investigates the impact of aromaticity on racemization using advanced theoretical techniques based on density functional theory. Calculations were performed at the ωb97xd/6-311++g(d,p) level of theory. A compelling explanation for the observed aromatic stabilization via resonance is put forward, involving a carbanion intermediate. The analysis, employing Hammett's parameters, convincingly supports the presence of a negative charge within the transition state of aromatic compounds. Moreover, the combined utilization of natural bond orbital (NBO) analysis and intrinsic reaction coordinate (IRC) calculations confirms the pronounced stabilization of electron distribution within the carbanion intermediate. To enhance our understanding of the racemization process, a thorough examination of the evolution of NBO charges and Wiberg bond indices (WBIs) at all points along the IRC profile is performed. This approach offers valuable insights into the synchronicity parameters governing the racemization reactions. [ABSTRACT FROM AUTHOR]

The nutritional diagnosis of crops is carried out through costly foliar ionomic analysis in laboratories. However, spectroscopy is a sensing technique that could replace these destructive analyses for monitoring nutritional status. This work aimed to develop a calibration model to predict the foliar concentrations of macro and micronutrients in citrus plantations based on rapid non-destructive spectral measurements. To this end, 592 'Clementina de Nules' citrus leaves were collected during several months of growth. In these foliar samples, the spectral absorbance (430–1040 nm) was measured using a portable spectrometer, and the foliar ionomics was determined by emission spectrometry (ICP-OES) for macro and micronutrients, and the Kjeldahl method to quantify N. Models based on partial least squares regression (PLS-R) were calibrated to predict the content of macro and micronutrients in the leaves. The determination coefficients obtained in the model test were between 0.31 and 0.69, the highest values being found for P, K, and B (0.60, 0.63, and 0.69, respectively). Furthermore, the important P, K, and B wavelengths were evaluated using the weighted regression coefficients (BW) obtained from the PLS-R model. The results showed that the selected wavelengths were all in the visible region (430–750 nm) related to foliage pigments. The results indicate that this technique is promising for rapid and non-destructive foliar macro and micronutrient prediction. [ABSTRACT FROM AUTHOR]

Pseudomonas is a bacterial genus with some saprophytic species from land and others associated with opportunistic infections in humans and animals. Factors such as pathogenicity or metabolic aspects have been related to CRISPR-Cas, and in silico studies into it have focused more on the clinical and non-environmental setting. This work aimed to perform an in silico analysis of the CRISPR-Cas systems present in Pseudomonas genomes. It analyzed 275 complete genomic sequences of Pseudomonas taken from the NCBI database. CRISPR loci were obtained from CRISPRdb. The genes associated with CRISPR (cas) and CAS proteins, and the origin and diversity of spacer sequences, were identified and compared by BLAST. The presence of self-targeting sequences, PAMs, and the conservation of DRs were visualized using WebLogo 3.6. The CRISPR-like RNA secondary structure prediction was analyzed using RNAFold and MFold. CRISPR structures were identified in 19.6% of Pseudomonas species. In all, 113 typical CRISPR arrays with 18 putative cas were found, as were 2050 spacers, of which 52% showed homology to bacteriophages, 26% to chromosomes, and 22% to plasmids. No potential self-targeting was detected within the CRISPR array. All the found DRs can form thermodynamically stable secondary RNA structures. The comparison of the CRISPR/Cas system can help understand the environmental adaptability of each evolutionary lineage of clinically and environmentally relevant species, providing data support for bacterial typing, traceability, analysis, and exploration of unconventional CRISPR. [ABSTRACT FROM AUTHOR]

Introduction: Physical capacity (PC) is a strong determinant of health, quality of life, and functional independence in older adults. Having reference values for PC specific to a particular region allows for a contextual interpretation of an individual's level. Objectives: The objectives of this study were to describe the evolution of key aspects of PC during the aging process and provide reference values for the major components of health-related PC for the older adult population in Northwest Mexico. Methods: A total of 550 independent older adults (60–84 years, 70% women) from the city of Hermosillo (Sonora, Mexico) were included between January and June 2019. PC was assessed using the Senior Fitness Test Battery (SFTB) and grip-strength test. Reference values were established for 5-year age groups, providing percentile values at 10, 25, 50, 75, and 90. The percentage decrease in functional capacity with aging was determined via a linear regression analysis of age against the percentage value of each subject relative to the average value of 60-year-old individuals of the same sex. Results: Statistically significant differences in the results between men and women within the same age group were few and inconsistent, except for handgrip strength, which was lower in women across all age groups. The functional level, with respect to reference values for each age and sex group, was similar between men and women. The most pronounced functional decline during the aging period occurs between 70 and 80 years of age. The various tests generally show an annual percentage loss of approximately 1% from 60 years of age. Conclusions: This is the first study in Mexico that provides reference values for physical capacity using the Senior Fitness Test Battery. In general, older adults—both men and women—show similar functional levels with respect to their respective reference values. In general, an annual decline of 1% from the age of 60 years occurs. [ABSTRACT FROM AUTHOR]

The quality of wine grapes and wine depends on their content of phenolic compounds. Under commercial conditions, the phenolic maturity of grapes is mostly achieved by applying abscisic acid analogues. Some Ca forms represent a cost-effective alternative for these compounds. In this study, 'Shiraz' vines (veraison of 90%) were sprayed with CaCO3-rich residues from the cement industry (4.26 g of Ca per L). Fruit from treated and untreated vines was harvested 45 days after CaCO3 spraying and evaluated for quality. The fruit was vinified, and the obtained wines were bottled and stored in darkness for 15 months at 20 °C. Wines were evaluated for quality after storage. The evaluation of grape and wine quality included the content of phenolic compounds and antioxidant capacity. The treatment with CaCO3 did not affect the ripening rate of grapes. However, the treatment improved the fruit yield as well as the color development, the content of phenolic compounds, and antioxidant capacity of grapes and wine. The treatment favored especially the accumulation of malvidin-3-O-glucoside, pelargonidin-3-O-glucoside, caftaric acid, caffeic acid, trans-cinnamic acid, quercetin, catechin, epicatechin, resveratrol, and the procyanidins B1 and B2. Wine made with treated fruit was of higher quality than that of control fruit. [ABSTRACT FROM AUTHOR]

The nutritional diagnosis of crops is carried out through costly elemental analyses of different plant organs, particularly leaves, in the laboratory. However, visible and near-infrared (Vis-NIR) spectroscopy of unprocessed plant samples has a high potential as a faster, non-destructive, environmental-friendly alternative to elemental analyses. In this work, the potential of this technique to estimate the concentrations of macronutrients such as nitrogen (N), phosphorus (P), potassium (K), calcium (Ca), and magnesium (Mg), and micronutrients such as iron (Fe), manganese (Mn) and boron (B), in persimmon (Diospyros kaki L.) 'Rojo Brillante' leaves, has been investigated. Throughout the crop cycle variable rates of N and K were applied to obtain six nutritional status levels in persimmon trees in an experimental orchard. Then, leaves were systematically sampled throughout the cropping season from the different nutritional levels and spectral reflectance measurements were acquired in the 430–1040 nm wavelength range. The concentrations of nutrients were determined by inductively coupled plasma optical emission spectrometry (ICP-OES) for P, K, Ca, Mg, Fe, Mn and B after microwave digestion, while the Kjeldahl method was used for N. Then, partial least squares regression (PLS-R) was used to model the concentrations of these nutrients from the reflectance measurements of the leaves. The model was calibrated using 75% of the samples while the remaining 25% were left as the independent test set for external validation. The results of the test set indicated an acceptable validation for most of the nutrients, with determination coefficients (R2) of 0.74 for N and P, 0.54 for K, 0.77 for Ca, 0.60 for Mg, 0.39 for Fe, 0.69 for Mn and 0.83 for B. These findings support the potential use of Vis-NIR spectrometric techniques as an alternative to conventional laboratory methods for the persimmon nutritional status diagnosis although more research is needed to know how the models developed one year perform in ensuing years. [ABSTRACT FROM AUTHOR]

Visible and near-infrared (Vis/NIR) hyperspectral imaging (HSI) was used for rapid and non-destructive determination of macro- and micronutrient contents in persimmon leaves. Hyperspectral images of 687 leaves were acquired in the 500–980 nm range over 6 months, covering a complete vegetative cycle. The average reflectance spectrum of each leaf was extracted, and foliar ionomic analysis was used as a reference method to determine the actual concentration of the nutrients in the leaves. Analyses were performed via emission spectrometry (ICP-OES) for macro- and micronutrients after microwave digestion and using the Kjeldahl method to quantify nitrogen. Partial least square regression (PLS-R) was used to predict the nutrient concentration based on spectral data from the leaf using actual values of each element as predictor variables. Several methods were used to pre-process the spectra, including Savitzky–Golay (SG) smoothing, standard normal variate (SNV) and first (1D) and second derivatives (2D). Seventy-five percent of the samples were used to calibrate and validate the model by cross-validation, whereas the remaining twenty-five % were used as an independent test set. The best performance of the models for the test set achieved an R2 = 0.80 for nitrogen. Results were also satisfactory for phosphorous, calcium, magnesium and boron, with determination coefficient R2 values of 0.63, 0.66, 0.58 and 0.69, respectively. For the other nutrients, lower prediction rates were attained (R2 = 0.48 for potassium, R2 = 0.38 for iron, R2 = 0.24 for copper, R2 = 0.23 for zinc and R2 = 0.22 for manganese). The variable importance in projection (VIP) was used to extract the most influential bands for the best-predicted nutrients, which were N, K and B. [ABSTRACT FROM AUTHOR]

In this study, a series of novel quinolinone-based thiosemicarbazones were designed in silico and their activities tested in vitro against Mycobacterium tuberculosis (M. tuberculosis). Quantitative structure-activity relationship (QSAR) studies were performed using quinolinone and thiosemicarbazide as pharmacophoric nuclei; the best model showed statistical parameters of R2 = 0.83; F = 47.96; s = 0.31, and was validated by several different methods. The van der Waals volume, electron density, and electronegativity model results suggested a pivotal role in antituberculosis (anti-TB) activity. Subsequently, from this model a new series of quinolinone-thiosemicarbazone 11a–e was designed and docked against two tuberculosis protein targets: enoyl-acyl carrier protein reductase (InhA) and decaprenylphosphoryl-β-D-ribose-2'-oxidase (DprE1). Molecular dynamics simulation over 200 ns showed a binding energy of −71.3 to −12.7 Kcal/mol, suggesting likely inhibition. In vitro antimycobacterial activity of quinolinone-thiosemicarbazone for 11a–e was evaluated against M. bovis, M. tuberculosis H37Rv, and six different strains of drug-resistant M. tuberculosis. All compounds exhibited good to excellent activity against all the families of M. tuberculosis. Several of the here synthesized compounds were more effective than the standard drugs (isoniazid, oxafloxacin), 11d and 11e being the most active products. The results suggest that these compounds may contribute as lead compounds in the research of new potential antimycobacterial agents. [ABSTRACT FROM AUTHOR]

The inter-row soils in conventionally run citrus orchards in Eastern Spain lose fertility, either physically, chemically, or biologically, as a consequence of machinery traffic and the use of herbicides. In order to regain inter-row soil fertility, two grass-cover management alternatives to the commonly used herbicide-kept bare management, namely, spontaneous plants and fescue, were established and left for four years until their effects on several physical, chemical, and biological parameters were monitored for two years more. The fescue ground cover exhibited lower average and maximum soil temperatures due to higher evapotranspiration rates but also higher annual soil water content on average and, additionally, higher rhizodeposition. Despite the fact that these new beneficial conditions helped enhance the soil's biological fertility under fescue, the physical or chemical fertilities did not improve and neither did the organic carbon (SOC). The spontaneous plants also enhanced the biological fertility, but in this case, beneficial conditions were reflected by improvements in the chemical fertility, particularly the exchangeable potassium, and in the physical fertility by increasing the surface hydraulic conductivity and decreasing the bulk density. In the inter-rows of this citrus orchard, a seeded grass cover does not seem able to provide any soil fertility enhancement in comparison to a spontaneous one; rather the opposite. However, a lack of natural or man-driven nitrogen inputs poses a constraint to SOC gains. For this aim, the annual surface application of organic nitrogen-rich materials or even better, the fostering of N-fixing organisms would be recommended. [ABSTRACT FROM AUTHOR]

Aging is related to changes in the redox status, low-grade inflammation, and decreased endoplasmic reticulum unfolded protein response (UPR). Exercise has been shown to regulate the inflammatory response, balance redox homeostasis, and ameliorate the UPR. This work aimed to investigate the effects of resistance training on changes in the UPR, oxidative status, and inflammatory responses in peripheral blood mononuclear cells of elderly subjects. Thirty elderly subjects volunteered to participate in an 8-week resistance training program, and 11 youth subjects were included for basal assessments. Klotho, heat shock protein 60 (HSP60), oxidative marker expression (catalase, glutathione, lipid peroxidation, nuclear factor erythroid 2-related factor 2, protein carbonyls, reactive oxygen species, and superoxide dismutase 1 and 2), the IRE1 arm of UPR, and TLR4/TRAF6/pIRAK1 pathway activation were evaluated before and following training. No changes in the HSP60 and Klotho protein content, oxidative status markers, and TLR4/TRAF6/pIRAK1 pathway activation were found with exercise. However, an attenuation of the reduced pIRE1/IRE1 ratio was observed following training. Systems biology analysis showed that a low number of proteins (RPS27A, SYVN1, HSPA5, and XBP1) are associated with IRE1, where XBP1 and RPS27A are essential nodes according to the centrality analysis. Additionally, a gene ontology analysis confirms that endoplasmic reticulum stress is a key mechanism modulated by IRE1. These findings might partially support the modulatory effect of resistance training on the endoplasmic reticulum in the elderly. [ABSTRACT FROM AUTHOR]

In this work, tetrahydroxyquinone (THQ) was used for the first time to coat iron oxide nanoparticles (IONPs) and to carry out in vitro experiments in magnetic hyperthermia. Synthesis by co-precipitation resulted in spherical IONPs with a core diameter of 13 ± 3 nm and covered by a 0.5 nm thick coat of THQ, which provided them with a reasonably good zeta potential of ζ = −28 ± 2 mV at pH = 7.3, and thus colloidal stability. The magnetic properties of the THQ-coated IONPs are promising: the low coercive field of Hc = 7 Oe, the high magnetic saturation of Ms = 70.5 emu/g and the low blocking temperature of Tb = 273 K indicate superparamagnetic characteristics at room temperature. Additionally, a high specific absorption rate SAR = 135 W/g (at 300 Oe and 530 kHz) was determined. Cell biological experiments using the human cell line HT-29 evidenced negligible cytotoxicity up to 2 mg/mL. Magnetic hyperthermia (MHT) assays demonstrated fast and reliable heating and reduced the metabolic activity of the cells to 42% upon reaching 42 °C within 15 min. The production of ROS by THQ-coated IONPs could not be detected, which may indicate a reduction in the undesired side effects caused by oxidative stress. Considering these good physicochemical and cell biological properties, this ferrofluid is a promising candidate for the initiation of in vivo experiments for cancer treatment by MHT in murine models. [ABSTRACT FROM AUTHOR]

This study describes the preparation and characterization of eggplant peel extract-loaded electrospun gelatin nanofiber and study of its in vitro release. Results obtained by scanning electron microscopy (SEM) and transmission electronic microscopy (TEM) micrograph revealed that eggplant peel extract-loaded electrospun gelatin nanofiber is in nanometric range with an average diameter 606.7 ± 184.5 and 643.6 ± 186.7 nm for 20 and 33.3 mg mL−1 of extract addition, respectively. Moreover, the incorporation of extract improved morphology by being smooth, homogeneous, and without account formation compared to nanofibers without extract (control). Fourier transform-infrared (FT-IR) spectra indicated that interaction exists between electrospun gelatin nanofiber and eggplant peel extract by hydrogen bond interactions, mainly. Electrospun gelatin nanofibers showed encapsulation efficiency greater than 90% of extract and a maximum release of 95 and 80% for the medium at pH 1.5 and 7.5, respectively. Therefore, the electrospinning technique is a good alternative for the conservation of bioactive compounds present in the eggplant peel through electrospun gelatin nanofiber. [ABSTRACT FROM AUTHOR]

Background and Objectives: Multiple sclerosis (MS) is a disease that manifests with varied neurological symptoms, including muscle weakness, especially in the lower extremities. Strength exercises play an important role in the rehabilitation and functional maintenance of these patients. The individualized prescription of strength exercises is recommended to be based on the maximum force determined by the one-repetition maximum (1RM), although to save time and because it requires less equipment, it is often determined by the maximum voluntary isometric contraction (MVIC). The purpose of this work was to study, in patients with MS (pwMS), the reliability of MVIC and the correlation between the MVIC and 1RM of the knee extensors and to predict the MVIC-based 1RM. Materials and Methods: A total of 328 pwMS participated. The study of the reliability of MVIC included all pwMS, for which MVIC was determined twice in one session. Their 1RM was also evaluated. The sample was randomized by MS type, sex, and neurological disability score into a training group and a testing group for the analysis of the correlation and prediction of MVIC-based 1RM. Results: MVIC repeatability (ICC, 2.1 = 0.973) was determined, along with a minimum detectable change of 13.2 kg. The correlation between MVIC and 1RM was R2 = 0.804, with a standard error estimate of 12.2 kg. The absolute percentage error of 1RM prediction based on MVIC in the test group was 12.7%, independent of MS type and with no correlation with neurological disability score. Conclusions: In patients with MS, MVIC presents very good intrasubject repeatability, and the difference between two measurements of the same subject must differ by 17% to be considered a true change in MVIC. There is a high correlation between MVIC and 1RM, which allows estimation of 1RM once MVIC is known, with an estimation error of about 12%, regardless of sex or type of MS, and regardless of the degree of neurological disability. [ABSTRACT FROM AUTHOR]

Streptomyces are recognized as antipathogenic agents and plant-growth-promoting rhizobacteria. The objective of this study was to evaluate the capacities of four antifungal Streptomyces strains to: produce the substances that are involved in plant growth; solubilize phosphates; and fix nitrogen. The effects of the volatile organic compounds (VOCs) that are emitted by these strains on the growth promotion of Arabidopsis thaliana and Phaseolus vulgaris L. (var. Pinto Saltillo) seedlings were also tested. All of the Streptomyces strains produced indole-3-acetic acid (IAA) (10.0 mg/L to 77.5 mg/L) and solubilized phosphates, but they did not fix nitrogen. In vitro assays showed that the VOCs from Streptomyces increased the shoot fresh weights (89–399%) and the root fresh weights (94–300%) in A. thaliana seedlings; however, these effects were less evident in P. vulgaris. In situ experiments showed that all the Streptomyces strains increased the shoot fresh weight (11.64–43.92%), the shoot length (11.39–29.01%), the root fresh weight (80.11–140.90%), the root length (40.06–59.01%), the hypocotyl diameter (up to 6.35%), and the chlorophyll content (up to 10.0%) in P. vulgaris seedlings. 3-Methyl-2-butanol had the highest effect among the ten pure VOCs on the growth promotion of A. thaliana seedlings. The tested Streptomyces strains favored biomass accumulation in A. thaliana and P. vulgaris seedlings. [ABSTRACT FROM AUTHOR]

Pleiotrophin (PTN) is a neurotrophic factor that participates in the development of the embryonic central nervous system (CNS) and neural stem cell regulation by means of an interaction with sulfated glycosaminoglycans (GAGs). Chondroitin sulfate (CS) is the natural ligand in the CNS. We have previously studied the complexes between the tetrasaccharides used here and MK (Midkine) by ligand-observed NMR techniques. The present work describes the interactions between a tetrasaccharide library of synthetic models of CS-types and mimetics thereof with PTN using the same NMR transient techniques. We have concluded that: (1) global ligand structures do not change upon binding, (2) the introduction of lipophilic substituents in the structure of the ligand improves the strength of binding, (3) binding is weaker than for MK, (4) STD-NMR results are compatible with multiple binding modes, and (5) the replacement of GlcA for IdoA is not relevant for binding. Then we can conclude that the binding of CS derivatives to PTN and MK are similar and compatible with multiple binding modes of the same basic conformation. [ABSTRACT FROM AUTHOR]

The prescription of maximal dynamic strength training in both adults and children is based on the evaluation of maximum strength, usually by one-repetition maximum tests (1RM). This study examined the test-retest reliability and the minimal detectable change (MDC) of the maximal force test and muscle power test. Forty-eight children (9–14 years old) completed two test–retest sessions that involved a one-repetition maximum (1RM) test and a muscle power test for leg extension (LE) and seated bench press (SBP). The MDC values of the 1RM test in the LE and SBP tests ranged from 7.35 to 11.34 kg and 6.84 to 7.92 kg, respectively. The MDC values of the muscle power test in the LE and SBP ranged from 30.32 to 63.20 Watt and 22.65 to 29.53 Watt, respectively. In children 9 to 14 years old, the increase of maximum strength along the growth curve was different in each muscle group studied. The repeatability of the 1RM test of the SBP was excellent (ICC 0.974) and was better than that of the LE (ICC, 0.954). The MDC of the 1RM test evaluation was 19.56% in the LE and 12.93% in the SBP. [ABSTRACT FROM AUTHOR]

Chitosan films (CF) with carvacrol (CAR) [0.5%, 1.0% and 1.5% v/v] were prepared by the emulsion method. The retained CAR, water solubility, water vapor permeability (WVP), optical, mechanical properties, antibacterial and antioxidant capacity of films were analyzed. The results indicate that the retention of CAR in the CF was ≈50%. The incorporation of CAR to CF decreased the water solubility, the WVP, the yellowing and transparency and the tensile strength, but increased the stiffness. Microcapsules with diameters of 2 to 7 μm were found on the surface CF-CAR. The CF-CAR with highest CAR concentrations showed antibacterial activity against S. typhimurium and E. coli O157:H7. The CF-CAR had higher antioxidant capacity and an increased protective effect against oxidation of erythrocytes in different grades. These results suggest potential applications of CF-CAR as active packaging to preserve food products. [ABSTRACT FROM AUTHOR]

A strong pump-power dependence of the four-wave mixing (FWM) signal for an aqueous solution of Malachite green is reported. The characteristics of the pump-power dependence of the nonlinear signal are reproduced by a theoretical model based on the coupling between pump-probe, considering signal fields and propagation effects. The effect of the intramolecular coupling on the nonlinear intensity of the FWM signal is studied using a model molecule consisting of two-coupled harmonic curves of electronic energies with minima displaced in energy and nuclear positions. Two-vibrational states are considered while including non-adiabatic effects for the two-state model. Moreover, the coupling among the field components, as well as the propagation effects, are studied by considering a constant pump-intensity. Our calculation scheme, considering both the intramolecular coupling effects in the description of the molecular structure and the effects produced by the propagation of the FWM signal along the optical length, allows the exponential dependence of the latter, as the intensity of the pumping beam increases. Our treatments do not require the inclusion of other non-resonant processes outside the RWA approximation, due to the consideration of an adiabatic basis. [ABSTRACT FROM AUTHOR]

An exhaustive characterization of the physicochemical properties of gum arabic (GA)-coated Fe3O4 magnetic nanoparticles was conducted in this work. These nanoparticles were obtained via the in-situ coprecipitation method (a fast single-step method) in two GA:Fe ratios, 10:1 and 20:1, respectively. Several experimental techniques were applied in the characterization process, all of them described below. Using Transmission Electron Microcopy images, they were shown to have spherical-like morphology with 11 nm diameter. The Fourier Transform Infrared spectra confirmed the attachment of the GA on the surface of the magnetic nanoparticles (MNPs), providing good colloidal stability from pH 7 to 8. The thickness of the coatings (1.7 nm and 1.1 nm) was determined using thermogravimetric measurements. A high specific absorption rate and superparamagnetic properties were determined using alternant and static magnetic fields, respectively. The GA-coated MNPs were non-cytotoxic, according to tests on HT-29 human intestine cells. Additionally, HT-29 cells were exposed to magnetic fluid hyperthermia at 530 kHz, and the induction of cell death by the magnetic field, due to the heating of GA-coated MNP, was observed. [ABSTRACT FROM AUTHOR]

Free fatty acid receptor 1 (FFA1) stimulates insulin secretion in pancreatic β-cells. An advantage of therapies that target FFA1 is their reduced risk of hypoglycemia relative to common type 2 diabetes treatments. In this work, quantitative structure–activity relationship (QSAR) approach was used to construct models to identify possible FFA1 agonists by applying four different machine-learning algorithms. The best model (M2) meets the Tropsha's test requirements and has the statistics parameters R2 = 0.843, Q2CV = 0.785, and Q2ext = 0.855. Also, coverage of 100% of the test set based on the applicability domain analysis was obtained. Furthermore, a deep analysis based on the ADME predictions, molecular docking, and molecular dynamics simulations was performed. The lipophilicity and the residue interactions were used as relevant criteria for selecting a candidate from the screening of the DiaNat and DrugBank databases. Finally, the FDA-approved drugs bilastine, bromfenac, and fenofibric acid are suggested as potential and lead FFA1 agonists. [ABSTRACT FROM AUTHOR]

Background and Objectives: Multiple sclerosis (MS) tends to affect muscle performance, mainly in the lower extremities. The degree of disability is associated with the loss of strength and muscle mass, to varying extents. Muscle quality (MQ) expresses the amount of force produced relative to the activated muscle mass. The purpose of this study was to compare the MQ of the knee extensors in the main manifestations of strength (isometric, dynamic strength, and power) among patients with differing degrees of neurological disability and evolutionary forms of the disease. We also establish reference values for MQ in MS patients (pwMS). Materials and Methods: In total, 250 pwMS were evaluated according to the Expanded Disability Status Scale (EDSS). The maximum dynamic and isometric forces and muscle power manifested a load of 60% of the maximum dynamics of the knee extensors. The lean mass of the thigh and hip was determined by densitometry, and the MQ was calculated for the three types of force evaluated. Results: The pwMS with relapsing remitting MS (RRMS) presented isometric MQ values that were 15.8% better than those of pwMS with primary progressive MS (PPMS) and 13.8% better than those of pwMS with secondary progressive MS (SPMS). For pwMS with SPMS, the dynamic MQ was 16.7% worse than that of patients with RRMS, while the power MQ was 29.5% worse. By degree of disability (<4 >7.5 EDSS score), patients with better MQ had mild EDSS scores, and patients with severe EDSS scores had 24.8%, 25.9%, and 40.3% worse isometric, dynamic, and power MQ scores, respectively, than those with RRMS. Based on these results, reference values for MQ in pwMS were established. Conclusions: The pwMS with different types of MS do not show differences in lean mass or strength but do show differences in MQ. In pwMS with different EDSS grades, there are no differences in lean mass, but there are differences in strength based on MQ, especially power MQ. [ABSTRACT FROM AUTHOR]

In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four different nucleophiles, namely: Br−, I−, HS−, and S2O3−2, was theoretically evaluated using the dispersion-corrected hybrid functional wB97XD and the DGDZVP as a basis set. The comparison of computed activation energies with experimental data shows an excellent correlation (R2 = 0.98 for alachlor and 0.97 for propachlor). The results suggest that the best nucleophiles are those where a sulfur atom performs the nucleophilic attack, whereas the other species are less reactive. Furthermore, it was observed that the different R groups of chloroacetanilide herbicides have a negligible effect on the activation energy of the process. Further insights into the mechanism show that geometrical changes and electronic rearrangements contribute 60% and 40% of the activation energy, respectively. A deeper analysis of the reaction coordinate was conducted, employing the evolution chemical potential, hardness, and electrophilicity index, as well as the electronic flux. The charge analysis shows that the electron density of chlorine increases as the nucleophilic attack occurs. Finally, NBO analysis indicates that the nucleophilic substitution in chloroacetanilides is an asynchronous process with a late transition state for all models except for the case of the iodide attack, which occurs through an early transition state in the reaction. [ABSTRACT FROM AUTHOR]

The occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human and aquatic life. A suitable absorbent for a particular type of pollutant does not necessarily absorb other types of compounds, so knowing the compatibility between a particular pollutant and a potential absorbent before experimentation seems to be fundamental. In this work, the molecular interactions between some pharmaceuticals (amoxicillin, ibuprofen, and tetracycline derivatives) with two potential absorbers, chitosan and graphene oxide models (pyrene, GO-1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory. The energetic interaction order found was amoxicillin/chitosan > amoxicillin/GO-1 > amoxicillin/GO-2 > ibuprofen/chitosan > ibuprofen/GO-2 > ibuprofen/GO-1, the negative sign for the interaction energy in all complex formations confirms good compatibility, while the size of Eint between 24–34 kcal/mol indicates physisorption processes. Moreover, the free energies of complex formation were negative, confirming the spontaneity of the processes. The larger interaction of amoxicillin Gos, compared to ibuprofen Gos, is consistent with previously reported experimental results, demonstrating the exceptional predictability of these methods. The second-order perturbation theory analysis shows that the amoxicillin complexes are mainly driven by hydrogen bonds, while van der Waals interactions with chitosan and hydrophobic interactions with graphene oxides are modelled for the ibuprofen complexes. Energy decomposition analysis (EDA) shows that electrostatic energy is a major contributor to the stabilization energy in all cases. The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water. [ABSTRACT FROM AUTHOR]

Aging-associated inflammation is characterized by senescent cell-mediated secretion of high levels of inflammatory mediators, such as microRNA (miR)-146a. Moreover, a rise of circulating cell-free DNA (cfDNA) is also related to systemic inflammation and frailty in the elderly. Exosome-mediated cell-to-cell communication is fundamental in cellular senescence and aging. The plasma changes in exercise-promoted miR-146a-5p, cfDNA, and exosome release could be the key to facilitate intercellular communication and systemic adaptations to exercise in aging. Thirty-eight elderly subjects (28 trained and 10 controls) volunteered in an 8-week resistance training protocol. The levels of plasma miR-146a-5p, cfDNA, and exosome markers (CD9, CD14, CD63, CD81, Flotillin [Flot]-1, and VDAC1) were measured prior to and following training. Results showed no changes in plasma miR-146a-5p and cfDNA levels with training. The levels of exosome markers (Flot-1, CD9, and CD81) as well as exosome-carried proteins (CD14 and VDAC1) remained unchanged, whereas an attenuated CD63 response was found in the trained group compared to the controls. These findings might partially support the anti-inflammatory effect of resistance training in the elderly as evidenced by the diminishment of exosome CD63 protein expression, without modification of plasma miR-146a-5p and cfDNA. [ABSTRACT FROM AUTHOR]

Among female breast cancer survivors, there is a high prevalence of lymphedema subsequent to axillary lymph node dissection and axillary radiation therapy. There are many methodologies available for the screening, diagnosis and follow-up of breast cancer survivors with or without lymphedema, the most common of which is the measurement of patients' arm circumference. The purpose of this study was to determine the intra-rater minimal detectable change (MDC) in the volume of the upper limb, both segmentally and globally, using circumference measurements for the evaluation of upper limb volume. In this study, 25 women who had received a unilateral mastectomy for breast cancer stage II or III participated. On two occasions separated by 15 min, the same researcher determined 11 perimeters for each arm at 4 cm intervals from the distal crease of the wrist in the direction of the armpit. The MDC at the segmental level ranged from 3.37% to 7.57% (2.7 to 14.6 mL, respectively) and was 2.39% (42.9 mL) at the global level of the arm; thus, minor changes in this value result in a high level of uncertainty in the interpretation of the results associated with the diagnosis of lymphedema and follow-up for presenting patients. [ABSTRACT FROM AUTHOR]