Effect of Copper-Modification of g-CN on the Visible-Light-Driven Photocatalytic Oxidation of Nitrophenols.

Graphitic carbon nitride (g-CN) has proved to be a promising heterogeneous photocatalyst in the visible range. It can be used, among others, for the oxidative conversion of environmentally harmful nitrophenols occurring in wastewater. However, its photocatalytic activity needs to be enhanced, which can be achieved by modification with various dopants.

GproteinDb in 2024: new G protein-GPCR couplings, AlphaFold2-multimer models and interface interactions.

G proteins are the major signal proteins of ∼800 receptors for medicines, hormones, neurotransmitters, tastants and odorants. GproteinDb offers integrated genomic, structural, and pharmacological data and tools for analysis, visualization and experiment design. Here, we present the first major update of GproteinDb greatly expanding its coupling data and structural templates, adding AlphaFold2 structure models of GPCR-G protein complexes and advancing the interactive analysis tools for their interfaces underlying coupling selectivity.

Exploring the Aromaticity Differences of Isoelectronic Species of Cyclo[18]carbon (C), BCN, and BN: The Role of Carbon Atoms as Connecting Bridges.

The cyclo[18]carbon (C) has piqued widespread interest in recent years for its geometrical aesthetic and unique electronic structure. Inspired by it, theoretical investigations of its isoelectronic BN have been published occasionally; however, few studies considered their other companion BCN. In this work, we study the geometric structure, charge distribution, bonding characteristic, aromaticity, and electron delocalization of BCN and BN for the first time and compare the relevant results with those of C.

Comparative analysis of kinetic realizations of insulin signaling.

Several studies have developed dynamical models to understand the underlying mechanisms of insulin signaling, a signaling cascade that leads to the translocation of glucose, the human body's main source of energy. Fortunately, reaction network analysis allows us to extract properties of dynamical systems without depending on their model parameter values. This study focuses on the comparison of insulin signaling in healthy state (INSMS or INSulin Metabolic Signaling) and in type 2 diabetes (INRES or INsulin RESistance) using reaction network analysis.

Evolution of reproductive modes in sharks and rays.

The ecological and life history drivers of the diversification of reproductive modes in early vertebrates are not fully understood. Sharks, rays and chimaeras (group Chondrichthyes) have an unusually diverse variety of reproductive modes and are thus an ideal group to test the factors driving the evolution of reproductive complexity. Here, using 960 species representing all major Chondrichthyes taxa, we reconstruct the evolution of their reproduction modes and investigate the ecological and life history predictors of reproduction.

Size dependence of optical nonlinearity for H-capped carbon chains, H-(CC)-H ( = 3-15): analysis of its nature and prediction for long chains.

Based on a computational approach that can accurately describe their geometric structures and electronic spectra, we have theoretically studied the nonlinear optical (NLO) properties of H-capped carbon chains, H-(CC)-H ( = 3-15), for the first time. Special attention was paid to the size dependence of the molecular (hyper)polarizability of these species through the nonlinear fitting of the data, which formed two power-law formulas of (∞) = -0.206 + 0.

Synthesis, characterization, and cytotoxic effects of new copper complexes using Schiff-base derivatives from natural sources.

Copper(II) complexes are interesting for cancer treatment due to their unique properties, including their redox potential, possible coordination structures with different ligands, the most diverse geometries, and different biomolecule reactivity. The present work synthesized new copper(II) complexes with Schiff-base (imine) type ligands using natural aldehydes such as cinnamaldehyde, vanillin, or ethyl vanillin. The ligands were obtained through the reaction of these aldehydes with the amines 1,3-diaminopropane, 2,2-dimethyl-1,3-propanediamine, or 1,3-diamino-2-propanol and characterized by H and C NMR, FTIR and ESI-HRMS.

The Impact of Hydroxytyrosol on the Metallomic-Profile in an Animal Model of Alzheimer's Disease.

It is undeniable that as people get older, they become progressively more susceptible to neurodegenerative illnesses such as Alzheimer's disease (AD). Memory loss is a prominent symptom of this condition and can be exacerbated by uneven levels of certain metals. This study used inductively coupled plasma mass spectrometry (ICP-MS) to examine the levels of metals in the blood plasma, frontal cortex, and hippocampus of Wistar rats with AD induced by streptozotocin (STZ).

Phosphorylation-Assisted Luciferase Complementation Assay Designed to Monitor Kinase Activity and Kinase-Domain-Mediated Protein-Protein Binding.

Protein kinases are key regulators of cell signaling and have been important therapeutic targets for three decades. ATP-competitive drugs directly inhibit the activity of kinases but these enzymes work as part of complex protein networks in which protein-protein interactions (often referred to as kinase docking) may govern a more complex activation pattern. Kinase docking is indispensable for many signaling disease-relevant Ser/Thr kinases and it is mediated by a dedicated surface groove on the kinase domain which is distinct from the substrate-binding pocket.

Elemental distribution and source analysis of atmospheric aerosols from Meycauayan, Bulacan, Philippines.

One of the industrialized cities in the Philippines is Meycauayan, Bulacan. This study reports the elemental distribution and source apportionment in eight varying land cover-land use type sampling points located along the Marilao-Meycauayan- Obando Rivers System. Elemental analysis was conducted using a scanning electron microscope coupled with energy dispersive x-ray.

Immunohistological responses in mice implanted with Parylene HT - ITO ECoG devices.

Transparent epidural devices that facilitate the concurrent use of electrophysiology and neuroimaging are arising tools for neuroscience. Testing the biocompatibility and evoked immune response of novel implantable devices is essential to lay down the fundamentals of their extensive application. Here we present an immunohistochemical evaluation of a Parylene HT/indium-tin oxide (ITO) based electrocorticography (ECoG) device, and provide long-term biocompatibility data at three chronic implantation lengths.

Relationship between bibliometric indicators and university ranking positions.

A growing interest for demonstrating prestige and status of higher education institutions has spurred the establishment of several international ranking systems. A major percentage of these rankings include parameters related to scientific productivity. Here, we examined the differences between diverse rankings as well as correlation with bibliometric parameters and disciplines for the top universities.

Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory.

Energy decomposition analysis (EDA) is an important class of methods to explore the nature of interaction between fragments in a chemical system. It can decompose the interaction energy into different physical components to understand the factors that play key roles in the interaction. This work proposes an EDA strategy based on dispersion-corrected density functional theory (DFT), called sobEDA.

Experimental and Theoretical Study of the Kinetics of the CH + HBr → CH + Br Reaction and the Temperature Dependence of the Activation Energy of CH + Br → CH + HBr.

The rate coefficient of the reaction of CH with HBr was measured and calculated in the temperature range 225-960 K. The results of the measurements performed in a flow apparatus with mass spectrometric detection agree very well with the quasiclassical trajectory calculations performed on a previously developed potential energy surface. The experimental rate coefficients are described well with a double-exponential fit, (exp) = [1.

Topological analysis of information-theoretic quantities in density functional theory.

We have witnessed considerable research interest in the recent literature about the development and applications of quantities from the information-theoretic approach (ITA) in density functional theory. These ITA quantities are explicit density functionals, whose local distributions in real space are continuous and well-behaved. In this work, we further develop ITA by systematically analyzing the topological behavior of its four representative quantities, Shannon entropy, two forms of Fisher information, and relative Shannon entropy (also called information gain or Kullback-Leibler divergence).

Are perceptions of climate change in Amazonian coastal communities influenced by socioeconomic and cultural factors?

Climate changes have become undisputed, as have their consequences for global ecosystems and mankind. The coastal areas are among the most affected areas on the planet due to their geographical location. The effects suffered by coastal areas can render the residing populations homeless, as well as compromise the continuity of the history and culture of these environments.

Protein embeddings improve phage-host interaction prediction.

With the growing interest in using phages to combat antimicrobial resistance, computational methods for predicting phage-host interactions have been explored to help shortlist candidate phages. Most existing models consider entire proteomes and rely on manual feature engineering, which poses difficulty in selecting the most informative sequence properties to serve as input to the model. In this paper, we framed phage-host interaction prediction as a multiclass classification problem that takes as input the embeddings of a phage's receptor-binding proteins, which are known to be the key machinery for host recognition, and predicts the host genus.

Theoretical design of a dual-motor nanorotator composed of all-carboatomic cyclo[18]carbon and a figure-of-eight carbon hoop.

A novel supramolecular complex (2C@OPP) constructed from two kinds of unique nanorings, all-carboatomic cyclo[18]carbon (C) and figure-of-eight carbon hoop (OPP), has been studied theoretically from the perspective of an extraordinary dual-motor nanorotator. The rotational barrier of C in OPP is extremely small at ambient temperature, implying the possibility of the host-guest complex as an ultrafast nanorotator. The rotational characteristics and thermodynamic stability of the nanorotator at different temperatures were then explored.

Oral Postbiotics as a Therapeutic Strategy for Atopic Dermatitis: A Systematic Review of Randomized Controlled Trials.

Atopic dermatitis (AD) is a prevalent chronic skin disease affecting all age groups. The connection with the gut microbiome led to oral probiotics as a therapeutic strategy. However, being viable microorganisms, probiotics might present risks.

Kinematic Effects on Probability Density Functions of Energy Dissipation Rate and Enstrophy in Turbulence.

Direct numerical simulation and theoretical analyses showed that the probability density functions (PDFs) of the energy dissipation rate and enstrophy in turbulence are asymptotically stretched gamma distributions with the same stretching exponent, and both the left and right tails of the enstrophy PDF are longer than those of the energy dissipation rate regardless of the Reynolds number. The differences in PDF tails arise due to the kinematics, with differences in the number of terms contributing to the dissipation rate and enstrophy. Meanwhile, the stretching exponent is determined by the dynamics and likeliness of singularities.

Photocatalytic H Production by Visible Light on CdZnS Photocatalysts Modified with Ni(OH) by Impregnation Method.

Nowadays, the study of environmentally friendly ways of producing hydrogen as a green energy source is an increasingly important challenge. One of these potential processes is the heterogeneous photocatalytic splitting of water or other hydrogen sources such as HS or its alkaline solution. The most common catalysts used for H production from NaS solution are the CdS-ZnS type catalysts, whose efficiency can be further enhanced by Ni-modification.

Early maturation of sound duration processing in the infant's brain.

The ability to process sound duration is crucial already at a very early age for laying the foundation for the main functions of auditory perception, such as object perception and music and language acquisition. With the availability of age-appropriate structural anatomical templates, we can reconstruct EEG source activity with much-improved reliability. The current study capitalized on this possibility by reconstructing the sources of event-related potential (ERP) waveforms sensitive to sound duration in 4- and 9-month-old infants.

Molecular assembly with a figure-of-eight nanohoop as a strategy for the collection and stabilization of cyclo[18]carbon.

The recently synthesized novel figure-of-eight nanohoop with two strained oligoparaphenylenes (OPPs) was theoretically designed to collect and stabilize new allotropic carbon cyclo[18]carbon (C) through molecular assembly. The size adaptability and shape complementarity of C to OPP make it possible for them to combine into extraordinary ring-in-ring supramolecules. Thermodynamic analysis of 2C@OPP showed that the host-guest complex should spontaneously form below 404 K.

V2 vasopressin receptor mutations: future personalized therapy based on individual molecular biology.

The diluting and concentrating function of the kidney plays a crucial role in regulating the water homeostasis of the body. This function is regulated by the antidiuretic hormone, arginine vasopressin through the type 2 vasopressin receptor (V2R), allowing the body to adapt to periods of water load or water restriction. Loss-of-function mutations of the V2R cause X-linked nephrogenic diabetes insipidus (XNDI), which is characterized by polyuria, polydipsia, and hyposthenuria.

Multiple paternity is related to adult sex ratio and sex determination system in reptiles.

The adult sex ratio (ASR, the proportion of males in the adult population) is an emerging predictor of reproductive behaviour, and recent studies in birds and humans suggest it is a major driver of social mating systems and parental care. ASR may also influence genetic mating systems. For instance male-skewed ASRs are expected to increase the frequency of multiple paternity (defined here as a clutch or litter sired by two or more males) due to higher rates of coercive copulations by males, and/or due to females exploiting the opportunity of copulation with multiple males to increase genetic diversity of their offspring.