A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study.

In this paper, we have tried to elucidate the variation of structural, electronic, and thermodynamic properties of glasslike NaGeO under compressive isotropic pressure within a framework of density functional theory (DFT). The result shows stable structural (orthorhombic → tetragonal) and electronic (indirect → direct) phase transitions at ∼ 20 GPa. The electronic band gap transition plays a key role in the enhancement of optical properties.

Cell penetrating peptides: Highlighting points in cancer therapy.

Cell-penetrating peptides (CPPs), first identified in HIV a few decades ago, deserved great attention in the last two decades; especially to support the penetration of anticancer drug means. In the drug delivery discipline, they have been involved in various approaches from mixing with hydrophobic drugs to the use of genetically conjugated proteins. The early classification as cationic and amphipathic CPPs has been extended to a few more classes such as hydrophobic and cyclic CPPs so far.

Water-Soluble Ionic Metal-Organic Polyhedra as a Versatile Platform for Enzyme Bio-immobilization.

Metal-organic polyhedra (MOPs) can act as elementary structural units for the design of modular porous materials; however, their association with biological systems remains greatly restricted by their typically low stabilities and solubilities in water. Herein, we describe the preparation of novel MOPs bearing either anionic or cationic groups and exhibiting a high affinity for proteins. Simple mixing of the protein bovine serum albumin () and ionic MOP aqueous solutions resulted in the spontaneous formation of MOP-protein assemblies, in a colloidal state or as solid precipitates depending on the initial mixing ratio.

Toad venom bufadienolides and bufotoxins: An updated review.

Bufadienolides, naturally found in toad venoms having steroid-like structures, reveal antiproliferative effects at low doses. However, their application as anticancer drugs is strongly prevented by their Na /K -ATPase binding activities. Although several kinds of research were dedicated to moderating their Na /K -ATPase binding activity, still deeper fundamental knowledge is required to bring these findings into medical practice.

Nano-enabled Quenching of Bacterial Communications for the Prevention of Biofilm Formation.

Biofilm formation is a major threat to industry, the environment and human health. While killing of embedded microbes in biofilms may inevitably lead to the evolution of antimicrobial resistance (AMR), catalytic quenching of bacterial communications by lactonase is a promising antifouling approach. Given the shortcomings of protein enzymes, it is attractive to engineer synthetic materials to mimic the activity of lactonase.

Effect of Hybrid Filler, Carbon Black-Lignocellulose, on Fire Hazard Reduction, including PAHs and PCDDs/Fs of Natural Rubber Composites.

The smoke emitted during thermal decomposition of elastomeric composites contains a significant number of carcinogenic and mutagenic compounds from the group of polycyclic aromatic hydrocarbons, PAHs, as well as polychlorinated dibenzo-p-dioxins and furans, PCDDs/Fs. By replacing carbon black with a specific amount of lignocellulose filler, we noticeably reduced the fire hazard caused by elastomeric composites. The lignocellulose filler reduced the parameters associated with the flammability of the tested composites, decreased the smoke emission, and limited the toxicity of gaseous decomposition products expressed as a toximetric indicator and the sum of PAHs and PCDDs/Fs.

Syntheses, crystal structures and Hirshfeld surface analyses of -aryl-sulfonyl derivatives of cytisine.

By aryl-sulfonyl-ation of cytisine in the presence of tri-ethyl-amine, three new compounds have been obtained in good yields: (7,9)--[(4-ethyl-phen-yl)sulfon-yl]cytisine, CHNOS () {systematic name: (1,5)-3-[(4-ethyl-phen-yl)sulfon-yl]-1,2,3,4,5,6-hexa-hydro-8-1,5-methano-pyrido[1,2-][1,5]diazo-cin-8-one}, (7,9)--[(4-chloro-phen-yl)sulfon-yl]cytisine, CHClNOS () {systematic name: (1,5)-3-[(4-chloro-phen-yl)sulfon-yl]-1,2,3,4,5,6-hexa-hydro-8-1,5-methano-pyrido[1,2-][1,5]diazo-cin-8-one} and (7,9)--[(3-nitro-phen-yl)sulfon-yl]cytisine, CHNOS () {systematic name: (1,5)-3-[(3-nitro-phen-yl)sulfon-yl]-1,2,3,4,5,6-hexa-hydro-8-1,5-methano-pyrido[1,2-][1,5]diazo-cin-8-one}. The crystal structures of the compounds were determined on the basis of single-crystal X-ray diffraction data. The crystal structures of ()-() are distinguished by the arrangement of two fragments of the mol-ecule around the sulfonyl site.

Effect of Electric Field on α-Synuclein Fibrils: Revealed by Molecular Dynamics Simulations.

The self-association of amylogenic proteins to the fibril form is considered a pivotal factor in the pathogenesis of neurodegenerative diseases, including Parkinson's disease (PD). PD causes unintended or uncontrollable movements in its common symptoms. α-synuclein is the major cause of PD development and thus has been the main target of numerous studies to suppress and sequester its expression or effectively degrade it.

Escin's Multifaceted Therapeutic Profile in Treatment and Post-Treatment of Various Cancers: A Comprehensive Review.

Although modern medicine is advancing at an unprecedented rate, basic challenges in cancer treatment and drug resistance remain. Exploiting natural-product-based drugs is a strategy that has been proven over time to provide diverse and efficient approaches in patient care during treatment and post-treatment periods of various diseases, including cancer. Escin-a plant-derived triterpenoid saponin-is one example of natural products with a broad therapeutic scope.

Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification.

Glioblastoma Multiforme (GBM) is known to be by far the most aggressive brain tumor to affect adults. The median survival rate of GBM patient's is < 15 months, while the GBM cells aggressively develop resistance to chemo- and radiotherapy with their self-renewal capacity which suggests the pressing need to develop novel preventative measures. We have recently proved that GPR17 -an orphan G protein-coupled receptor- is highly expressed on the GBM cell surface and it has a vital role to play in the disease progression.

Warmth and competence perceptions of key protagonists are associated with containment measures during the COVID-19 pandemic: Evidence from 35 countries.

It is crucial to understand why people comply with measures to contain viruses and their effects during pandemics. We provide evidence from 35 countries (N = 12,553) from 6 continents during the COVID-19 pandemic (between 2021 and 2022) obtained via cross-sectional surveys that the social perception of key protagonists on two basic dimensions-warmth and competence-plays a crucial role in shaping pandemic-related behaviors. Firstly, when asked in an open question format, heads of state, physicians, and protest movements were universally identified as key protagonists across countries.

Traffic crash changes following transitions between daylight saving time and standard time in the United States: New evidence for public policy making.

Introduction: This study examined the impact of daylight saving time changes on traffic crashes in the United States. Using a data-driven regression analysis approach, the study analyzed 2014-2016 crash data from six states spanning all four major time zones in the contiguous United States.

Method: The researchers developed regression models for a number of analysis scenarios and by days of week separately.

Genetic Analysis of Mutagenesis That Induces the Photoperiod Insensitivity of Wild Cotton Subsp. .

Cotton genus L., especially its wild species, is rich in genetic diversity. However, this valuable genetic resource is barely used in cotton breeding programs.

Tb Ion Optical and Magneto-Optical Properties in the Cubic Crystals KTbF.

The optical and magneto-optical characteristics of KTb3F10 crystals in the transition region of 5D4 → 7F6 4f8 configurations of the Tb3+ ion at temperatures of 90 and 300 K were studied. The schemes of the optical transitions in the KTb3F10 crystals were constructed, and the energies of most of the Stark sublevels of the ground 7F6 and excited 5D4 multiplets of the Tb3+ ion split by the C4v symmetry crystal environment were determined. The presence of three- and two-doublet states in the energy spectra of the Tb3+ion multiplets 7F6 and 5D4, respectively, was established, which is in good agreement with theoretical predictions.

Intramolecular Cyclization During Bromination of the Quinoline Alkaloid Haplophyllidine.

Bromination of the furanoquinoline alkaloid haplophyllidine by molecular bromine and -bromosuccinimide was accompanied by intramolecular cyclization to form mixtures of new compounds containing additional penta-, hexa-, and spirocyclic rings incorporating the prenyl group of haplophyllidine. The structures and absolute configurations of the chiral centers of all four bromo-derivatives were elucidated using a combination of NMR spectroscopic methods and X-ray crystal structure analyses.

Function-Based Rhizosphere Assembly along a Gradient of Desiccation in the Former Aral Sea.

The desiccation of the Aral Sea represents one of the largest human-made environmental regional disasters. The salt- and toxin-enriched dried-out basin provides a natural laboratory for studying ecosystem functioning and rhizosphere assembly under extreme anthropogenic conditions. Here, we investigated the prokaryotic rhizosphere communities of the native pioneer plant Suaeda acuminata (C.

Identifying Seasonal and Diurnal Variations and the Most Frequently Impacted Zone of Aerosols in the Aral Sea Region.

With the desiccation of the Aral Sea, salt-alkali dust storms have increased in frequency and the surrounding environment has deteriorated. In order to increase our understanding of the characteristics and potential impact zone of atmospheric aerosols in the Aral Sea region, we evaluated seasonal and diurnal variation of aerosols and identified the zone most frequently impacted by aerosols from the Aral Sea region using CALIPSO data and the HYSPLIT model. The results showed that polluted dust and dust were the two most commonly observed aerosol subtypes in the Aral Sea region with the two accounting for over 75% of observed aerosols.

Fast-forward scaling theory.

Speed is the key to further advances in technology. For example, quantum technologies, such as quantum computing, require fast manipulations of quantum systems in order to overcome the effect of decoherence. However, controlling the speed of quantum dynamics is often very difficult due to both the lack of a simple scaling property in the dynamics and the infinitely large parameter space to be explored.

Mass-spectrometric studies of kinetic characteristics of codeine molecule thermodesorption by non-stationary surface ionization method.

The adsorption and surface ionization of codeine molecules СHON ( 299) on the surface of oxidized tungsten have been studied by a non-stationary method of voltage modulation under the same experimental conditions with a high-vacuum mass-spectrometric setup using a "black chamber" all walls of which are cooled with liquid nitrogen. For the codeine molecule dissociation with the bond breaking and formation of ionizable radicals, the rate constants and , the activation energy and of thermodesorption, and the pre-exponential factors in the continuity equation for the radicals CHNCH ( 144) have been defined by surface ionization on the surface of oxidized tungsten . The results of determining the surface ionization coefficient and estimates of the ionization potentials of these radicals have been presented.

Electronic, mechanical and piezoelectric properties of glass-like complex NaSi Ge O ( = 0.0, 0.25, 0.50, 0.75, 1.0).

Motivated by our previous work on pristine NaSiO, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of complex glass-like NaSi Ge O ( = 0.0, 0.25, 0.

Rinderidine and oblongifolidine new pyrrolizidine alkaloids from M. Popov and their absolute configurations.

The alkaloid composition of was studied, in which the pyrrolizidine alkaloids echinatine and trachelanthamine N-oxide, as well as two new quaternary salts namely rinderidine and the oblongifolidine were isolated. The structures of the isolated new alkaloids were elucidated by NMR spectroscopy. The absolute configuration of lindelofine, trachelanthamine N-oxide, rinderidine and oblongifolidine was established by single crystal X-ray diffraction as: 1 , 4 , 8 , 2', 3'; 1 , 4, 8, 2', 3'; 4 , 7, 8 , 2', 3'; 4 , 7, 8 , 2', 3' (7'', 8'') respectively.

Preparation of copper-based catalysts from electroplating sludge by ultrasound treatment and their antibiotic degradation performance.

The recovery of heavy metals from electroplating sludge is important for alleviating heavy metal pollution and recycling metal resources. However, the selective recovery of metal resources is limited by the complexity of electroplating sludge. Herein, CuFe bimetallic Fenton-like catalysts were successfully prepared from electroplating sludge by a facile room-temperature ultrasonic-assisted co-precipitation method.