Chemical Multiverse and Diversity of Food Chemicals Avellaneda-Tamayo, Juan F.; Chávez-Hernández, Ana L.; Prado-Romero, Diana L. ...
Journal of chemical information and modeling,
02/2024, Letnik:
64, Številka:
4
Journal Article
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Food chemicals have a fundamental role in our lives, with an extended impact on nutrition, disease prevention, and marked economic implications in the food industry. The number of food chemical ...compounds in public databases has substantially increased in the past few years, which can be characterized using chemoinformatics approaches. We and other groups explored public food chemical libraries containing up to 26,500 compounds. This study aimed to analyze the chemical contents, diversity, and coverage in the chemical space of food chemicals and additives and, from here on, food components. The approach to food components addressed in this study is a public database with more than 70,000 compounds, including those predicted via omics techniques. It was concluded that food components have distinctive physicochemical properties and constitutional descriptors despite sharing many chemical structures with natural products. Food components, on average, have large molecular weights and several apolar structures with saturated hydrocarbons. Compared to reference databases, food component structures have low scaffold and fingerprint-based diversity and high structural complexity, as measured by the fraction of sp3 carbons. These structural features are associated with a large fraction of macronutrients as lipids. Lipids in food components were decompiled by an analysis of the maximum common substructures. The chemical multiverse representation of food chemicals showed a larger coverage of chemical space than natural products and FDA-approved drugs by using different sets of representations.
•ASCE Standardized equation underestimated alfalfa ET under stable atmospheric conditions.•The value of Cd in the ASCE Standardized equation for stable atmospheric condition needs to be adjusted for ...alfalfa reference.•Alfalfa water use in the first cutting cycle was found to be lower compared to the other cutting cycles.
Quantification of crop water use or evapotranspiration (ETc) is required for efficient irrigation water management. The ASCE-EWRI Standardized Penman-Monteith (PM) evapotranspiration equation (ETsz) has been recommended by the American Society of Civil Engineers (ASCE) to estimate reference ET. The reference alfalfa ET obtained from the standardized ET equation (ETrs) along with alfalfa crop coefficients (Kcr) can be used to estimate a given crop ETc. In this study, the ETsz equation was evaluated using measured alfalfa ET (ETr) from a large monolithic precision weighing lysimeter located near Rocky Ford, Colorado, USA, using data from 2009 to 2012.
The performance evaluation of the PM ETsz equation was done for different atmospheric stability conditions for individual years and for all years combined. Also, the evaluation was carried out for multiple alfalfa cutting cycles. The results obtained showed that the equation underestimated measured ETr (−0.04mm/h (−14%)) for stable atmospheric conditions. Nonetheless, the ETsz values matched closely to those of the lysimeter for unstable atmospheric conditions. Furthermore, somewhat large scattered ETrs values (RMSE of 0.11mm/h (25.5%)) were observed for neutral atmospheric conditions. The ETrs comparison produced acceptable results for daily time step for years 2009–2011. However, the daily ETrs comparison was not acceptable for the 2012 dataset, which included effects of severe heat advection. Moreover, it was found that the ETsz equation overestimated ETr, the MBE was 0.05mm/h (18.1%) for the first alfalfa cutting cycle and slightly underestimated (up to −0.02mm/h (−5.7%)) ETr for the second, third and fourth cutting cycles. Therefore, adjusting (reducing) the value of the constant Cd in the ASCE Standardized ETrs equation for stable atmospheric conditions is recommended; and either adjusting (increasing) the Cd value or developing a different set of crop coefficients for the first cutting cycle of alfalfa, which ultimately helps in improving agricultural water use efficiency.
The peak demand or demand limit control is an important part of the actions that industries carry out to optimize their energy consumption and reduce the costs related to their electricity billing. ...Prioritized switching of multiple appliances is often needed in order to reduce demand and energy consumption during peak load periods. The present article describes a peak load limitation algorithm that estimates the optimal disconnection time for one or more electrical loads before the electric demand exceeds a preset limit. This algorithm uses parametric and variable load factors that vary dynamically depending on what loads are present at a given time. For its validation, a software-in-the-loop testbed was designed and developed, in which multiple electrical loads were simulated via LabVIEW software and connected to a PLC controller emulated through CODESYS software. In this environment, several test configurations were executed and evaluated to study the influence of variables such as the nominal power and the disconnection priority of loads in the algorithm output. The results showed that the control algorithm is effective for peak load limitation, the maximum demand value reached during simulations tests did not exceed the preset demand limit at any time interval. The performance of the algorithm could be improved when prioritizing the shutdown of loads with higher nominal power or when increasing the anticipation time used for the disconnection of the controllable loads.
Background
Blue corn is a cereal rich in phenolic compounds used to make blue tortillas. Tortillas are an important part of the Mexican diet. Blue corn and tortilla represent an important source of ...the natural antioxidants anthocyanins. However, studies on their biological activity on cancer cell lines are limited. The goal of this study was to evaluate the antioxidant and antiproliferative activity of blue corn and tortilla on different cancer cell lines.
Methods
Total polyphenol content, monomeric anthocyanins, and antioxidant activity by the DPPH and TBARS methods of blue corn and tortilla were determined. The anthocyanin profile of tortilla was obtained by means of HPLC–ESI-MS. The antiproliferative activity of blue corn and tortilla extract on HepG2, H-460, Hela, MCF-7 and PC-3 was evaluated by the MTT assay.
Results
Blue corn had higher content of total polyphenols and monomeric anthocyanins as well as lower percentage of polymeric color than tortilla; however, both showed similar antioxidant activity by DPPH. In addition, although a higher degradation of anthocyanins was observed on tortilla extract, both extracts inhibited lipid peroxidation (IC50) at a similar concentration. The anthocyanin profile showed 28 compounds which are primarily derived from cyanidin, including acylated anthocyanins and proanthocyanidins. Blue corn and tortilla extracts showed antiproliferative effects against HepG2, H-460, MCF-7 and PC-3 cells at 1000 μg/mL, however Hela cells were more sensitive at this concentration.
Conclusion
This is the first report to demonstrate anticancer properties in vitro of tortilla derived from blue corn, suggesting that this product has beneficial health effects. In addition, blue corn could be a potential source of nutraceuticals with anticancer activity.
Abstract The NLRP3 receptor can assemble inflammasome platforms to trigger inflammatory responses; however, accumulating evidence suggests that it can also display anti-inflammatory properties. Here, ...we explored the role of nucleotide-binding oligomerization domain pyrin-containing protein 3 (NLRP3) in Taenia crassiceps experimental infection, which requires immune polarization into a Th2-type profile and peritoneal influx of suppressive macrophages for successful colonization. NLRP3 deficient mice (NLRP3 −/− ) were highly resistant against T. crassiceps, relative to wild-type (WT) mice. Resistance in NLRP3 −/− mice was associated with a diminished IL-4 output, high levels of IL-15, growth factor for both innate and adaptive lymphocytes, and a dramatic decrease in peritoneum-infiltrating suppressive macrophages. Also, a transcriptional analysis on bone marrow-derived macrophages exposed to Taenia -secreted antigens and IL-4 revealed that NLRP3 −/− macrophages express reduced transcripts of relm-α and PD-1 ligands, markers of alternative activation and suppressive ability, respectively. Finally, we found that the resistance displayed by NLRP3 −/− mice is transferred through intestinal microbiota exchange, since WT mice co-housed with NLRP3 −/− mice were significantly more resistant than WT animals preserving their native microbiota. Altogether, these data demonstrate that NLRP3 is a component of innate immunity required for T. crassiceps to establish, most likely contributing to macrophage recruitment, and controlling lymphocyte-stimulating cytokines such as IL-15.
The sperm acrosome reaction (AR), an essential event for mammalian fertilization, involves Ca2+ permeability changes leading to exocytosis of the acrosomal vesicle. The acrosome, an intracellular ...Ca2+ store whose luminal pH is acidic, contains hydrolytic enzymes. It is known that acrosomal pH (pHacr) increases during capacitation and this correlates with spontaneous AR. Some AR inducers increase intracellular Ca2+ concentration (Ca2+i) through Ca2+ release from internal stores, mainly the acrosome. Catsper, a sperm specific Ca2+ channel, has been suggested to participate in the AR. Curiously, Mibefradil and NNC55‐0396, two CatSper blockers, themselves elevate Ca2+i by unknown mechanisms. Here we show that these compounds, as other weak bases, can elevate pHacr, trigger Ca2+ release from the acrosome, and induce the AR in both mouse and human sperm. To our surprise, μM concentrations of NNC55‐0396 induced AR even in nominally Ca2+ free media. Our findings suggest that alkalization of the acrosome is critical step for Ca2+ release from the acrosome that leads to the acrosome reaction.
We show evidence that an elevation of acrosomal pH triggers Ca2+ release from the acrosome and induce the acrosomal reaction in both, mouse and human spermatozoa.
Bimetallic nanoparticles are of interest since they lead to many interesting electrical, chemical, catalytic, and optical properties. They are particularly important in the field of catalysis since ...they show superior catalytic properties than their monometallic counterparts. The structures of bimetallic nanoparticles depend mainly on the synthesis conditions and the miscibility of the two components. In this work, PdPt alloyed-bimetallic nanoparticles (NPs) were synthesized through the polyol method, and characterized using spherical aberration (Cs) corrected scanning transmission electron microscopy (STEM). High-angle annular dark-field (HAADF)-STEM images of bimetallic nanoparticles were obtained. The contrast of images shows that nanoparticles have an alloy structure with an average size of 8.2 nm. Together with the characterization of nanoparticles, a systematic molecular dynamics simulations study focused on the structural stability and atomic surface segregation trends in 923-atom PdPt alloyed-bimetallic NPs was carried out.
Various genomic islands, PAPI-1, PAPI-2, PAGI-1, PAGI-2, PAGI-3, and PAGI-4, and the element pKLC102 have been characterized in different P. aeruginosa strains from diverse habitats and geographical ...locations. Chromosomal DNA macroarray of 100 P. aeruginosa strains isolated from 85 unrelated patients hospitalized in an intensive care unit was created to assess the occurrence of these genomic islands (GEIs). The macroarray was then hybridized with labeled probes derived from each genomic island. In addition, PFGE patterns with SpeI, frequency of virulence genes, and antimicrobial resistance patterns of the strains were studied. Our results showed that almost all P. aeruginosa strains presented up to eight virulence genes. By SpeI macrorestriction fragment analysis we were able to identify 49 restriction patterns; 35 patterns correspond to single strains and the remaining 14 to strains subgroup (a-n). Most of the strains showed variation in number or composition of GEIs and a specific antimicrobial pattern indicating that each strain was an unrelated isolate. In terms of the number of genomic islands per strain, 7 GEIs were found in 34% of the strains, 6 in 18%, 5 in 12%, 4 in 14%, 3 in 10%, 2 in 7%, and 1 in 4%; only one isolate did not present any GEI. The genomic islands PAPI-1 and PAPI-2 and the element pKLC102 were the most frequently detected. The analysis of the location of each GEI in the chromosome of two strains show that the islands PAGI-3, PAPI-1, PAPI-2 and pKLC102 are present in the insertion site previously reported, but that PAGI-2 and PAGI-4 are inserted in another chromosome place in a site not characterized yet. In conclusion our data show that P. aeruginosa strains exhibited an epidemic population structure with horizontal transfer of DNA resulting in a high frequency of GEIs.
Celotno besedilo
Dostopno za:
DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Four‐Wave Mixing (FWM) is one of the non‐linear phenomena affecting long‐reach communication systems and high bandwidth. Research communities use simulation tools for parameter optimization. ...Unfortunately, such a simulation is time‐consuming and requires more time as the number of channels increases. This paper proposes two fast implementations of Dense Wavelength Division Multiplexing (DWDM) system, limited by FWM and the intrinsic Amplified Spontaneous Emission (ASE) noise of optical amplifiers employed in each segment. Additionally, this work compares the efficiency and speed improvement of the proposed parallelization model versus an earlier sequential model. We present the computational complexity analysis of sequential and parallel models. The paper considers two different parallel implementations: a multicore processor using Open MultiProcessing (OpenMP) and Compute Unified Device Architecture (CUDA), which is based on the use of a Graphics Processing Unit (GPU). Results show that parallelism using CUDA improves by up to 70 times the simulation performance compared to the sequential model. Parallelism with CUDA is up to 15 times compared to OpenMP using 12 logical processors. It is possible to simulate an increased number of channels within our parallel execution, which was impractical in the sequential simulation.
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