Investigating the complexation propensity of self-assembling dipeptides with the anticancer peptide-drug Bortezomib: a computational study.

The investigation of potential self-assembled peptides as carriers for the delivery of anticancer drug Bortezomib is the topic of the present study. The self-assembly of Bortezomib in water is examined using all-atom molecular dynamics simulations and corresponding experimental results from FESEM experiments. In addition, a series of dipeptides with a similar chemical formula to Bortezomib with hydrogel-forming ability are being investigated for their propensity to bind to the drug molecule.

The impact of global warming on the signature virulence gene, thermolabile hemolysin, of .

In this study, strains were collected from a large number of aquatic products globally and found that temperature has an impact on the virulence of these bacteria. As global temperatures rise, mutations in a gene marker called thermolabile hemolysin () also increase. This suggests that environmental isolates adapt to the warming environment and become more pathogenic.

Continuous-Flow System for Methylene Blue Removal Using a Green and Cost-Effective Starch Single-Rod Column.

A continuous-flow system based on a green and cost-effective monolithic starch cryogel column was successfully developed for removing methylene blue (MB). The proposed column exhibited high removal efficiency (up to 99.9%) and adsorption capacity (25.

Extracellular vesicle biomarkers for complement dysfunction in schizophrenia.

Schizophrenia, a complex neuropsychiatric disorder, frequently experiences a high rate of misdiagnosis due to subjective symptom assessment. Consequently, there is an urgent need for innovative and objective diagnostic tools. In this study, we used cutting-edge extracellular vesicles' (EVs) proteome profiling and XGBoost-based machine learning to develop new markers and personalized discrimination scores for schizophrenia diagnosis and prediction of treatment response.

Increased theta-low gamma phase-amplitude coupling in resting electroencephalography after intermittent theta burst stimulation.

Objective: Intermittent theta burst stimulation (iTBS) is based on the phase-amplitude coupling (PAC) pattern. We aimed to investigate the effect of iTBS on PAC in resting electroencephalography (EEG), which may provide insight into the underlying mechanism.

Methods: Twenty-one healthy volunteers were recruited and received both active and sham neuroimaging-guided iTBS on two separate days, which was precisely delivered to the right superior temporal gyrus.

Detection of Filoviruses in Bats in Vietnam.

A new filovirus named Měnglà virus was found in bats in southern China in 2015. This species has been assigned to the new genus and has only been detected in China. In this article, we report the detection of filoviruses in bats captured in Vietnam.

Development and validation of a nitrogen dioxide passive sampler.

Nitrogen dioxide (NO) is one of the main indicators of traffic-related air pollution in urban areas. Active sampling methods (common methods) are expensive and need advanced devices. While Passive sampling is a simple and low-cost method for measuring air pollutants, including NO.

Subtropical Mode Water south of Japan impacts typhoon intensity.

Subtropical Mode Water (STMW), characterized by vertically uniform temperature of ~17°C, is distributed horizontally over 5000 kilometers at the 100- to 500-meter depths in the subtropical North Pacific Ocean. Its formation and spreading fluctuate in relation to the Pacific Decadal Oscillation and the Kuroshio path variation, but the feedback from STMW on the sea surface temperature (SST) and the overlying atmosphere remains unclear. Using Argo profiling float data, we show that STMW south of Japan, whose thickness varies decadally, modulates the overlying thermal structure throughout the year by increasing isotherm uplift with increasing thickness.

Unique and generic crossed metabolism in response to four sub-lethal environmental stresses in the oriental fruit fly, Bactrocera dorsalis Hendel.

Bactrocera dorsalis is a well-known invasive pest that causes considerable ecological and economic losses worldwild. Although it has a wide environmental tolerance, few studies have reported its mechanism of adaptation to multiple sub-lethal environmental stresses. In this study, 38, 41, 39 and 34 metabolites changed significantly in B.

Structure of amino acid sequence-reversed wtRop protein: insights from atomistic molecular dynamics simulations.

This study aims to the investigation of the advantages of designing new proteins presume upon a 'bias' sequence of amino acids, based on the reversed sequence of parent proteins, such as the retro ones. The structural simplicity of wtRop offers a very attractive model system to study these aspects. The current work is based on all-atom Molecular Dynamics (MD) simulations and corresponding experimental evidence on two different types of reversed wtRop protein, one with a fully reversed sequence of amino acids (rRop) and another with a partially reversed sequence (prRop), where only the five residues of the loop region (30ASP-34GLN) were not reversed.

Data-Driven Framework toward Accurate Prediction of Interfacial Thermal Resistance in Particulate-Filled Composites.

The interfacial thermal resistance (ITR) inside the particulate-filled polymer composite is a bottleneck for improving the thermal conductivity (TC) of the material. Getting full knowledge of the ITR is crucial to the material design as well as to a faithful prediction of TC of the composite. However, a method fully taking into account the local circumstances inside the composite is yet to be developed to precisely characterize the ITR.

Monitoring of airborne fungi during the second wave of COVID-19 in selected wards of the referral university hospital in southeastern Iran.

Microbiological monitoring of the air hospital is essential for prevention and control, due to the possible airborne route of infection transmission, especially in high-risk wards. This study aimed to monitor the airborne fungi during the second wave of the COVID-19 pandemic in selected wards of the biggest university educational hospital in Kerman, southeastern Iran. This study was conducted in 11 different wards, separated into the patient room and nursing station, of the Afzalipour hospital from May to August 2021.

TULP4, a novel E3 ligase gene, participates in neuronal migration as a candidate in schizophrenia.

Background: TUB-like protein 4 (TULP4) is one of the distant members of tubby family proteins, whose function remains largely unknown. In the present study, we intend to identify the role of TULP4 in schizophrenia from human samples and animal models.

Methods: Whole-exome sequencing was used to detect the four schizophrenia families collected.

Concentrations of PCDD/Fs and dl-PCBs in ambient air in Hanoi, Vietnam, between 2017 and 2021, and health risk assessments.

The concentrations and seasonal and temporal variations in polychlorodibenzo-p-dioxins/polychlorodibenzofurans (PCDD/Fs) and dioxin-like polychlorobiphenyls (dl-PCBs) in ambient air from November 2017 to September 2021 were investigated via passive air samplers containing polyurethane foam (PUF) discs in three residential areas: the Cau Giay (CG) urban, Quang Minh (QM) industrial-suburban, and Ba Vi (BV) rural areas, Hanoi, Vietnam. The average total toxic equivalents (TEQs) of PCDD/Fs and dl-PCBs (∑TEQs), using WHO-TEFs, were highest in the QM area (506 fg WHO-TEQ/PUF day) and ranged from 317 to 752 fg WHO-TEQ/PUF day. Compared to that in the QM area, the average ∑TEQs were lower in the CG area, ranging between 372 and 615 fg WHO-TEQ/PUF day with an average value of 482 fg WHO-TEQ/PUF day.

Catalytic electrodes' characterization study serving polluted water treatment: environmental healthcare and ecological risk assessment.

Pesticide residues in the environment have irreparable effects on human health and other organisms. Hence, it is necessary to treat and degrade them from polluted water. In the current work, the electrochemical removal of the fenitrothion (FT), trifluralin (TF), and chlorothalonil (CT) pesticides were performed by catalytic electrode.

Profiles and diagnostic value of intestinal microbiota in schizophrenia patients with metabolic syndrome.

Aims/hypothesis: It is widely thought that the intestinal microbiota plays a significant role in the pathogenesis of metabolic disorders. However, the gut microbiota composition and characteristics of schizophrenia patients with metabolic syndrome (MetS) have been largely understudied. Herein, we investigated the association between the metabolic status of mainland Chinese schizophrenia patients with MetS and the intestinal microbiome.

Application of artificial neural network and dynamic adsorption models to predict humic substances extraction from municipal solid waste leachate.

Sustainable municipal solid waste leachate (MSWL) management requires a paradigm shift from removing contaminants to effectively recovering resources and decreasing contaminants simultaneously. In this study, two types of humic substances, fulvic acid (FA) and humic acid (HA) were extracted from MSWL. HA was extracted using HCl and NaOH solution, followed by FA using a column bed under diversified operations such as flow rate, input concentration, and bed height.

Population genetics of marmosets in Asian primate research centers and loci associated with epileptic risk revealed by whole-genome sequencing.

The common marmoset ( ) has emerged as a valuable nonhuman primate model in biomedical research with the recent release of high-quality reference genome assemblies. Epileptic marmosets have been independently reported in two Asian primate research centers. Nevertheless, the population genetics within these primate centers and the specific genetic variants associated with epilepsy in marmosets have not yet been elucidated.

The effect of chemical constitution on polyisoprene dynamics.

Polyisoprene (PI) melts have been studied, with most reports focusing on systems with high 1,4-cis content. In contrast, 1,4-trans PI homopolymers or random copolymers have seldom been examined, despite a handful of investigations suggesting a distinct dynamic behavior. Herein, we employ all-atom simulations to investigate the effect of chemical architecture on the dynamics of cis and trans-PI homopolymers, as well as copolymers.

Sub-Micrometer Phonon Mean Free Paths in Metal-Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations.

Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which require a proper understanding of the thermal transport properties. Molecular dynamics (MD) simulations play an important role in characterizing the thermal transport properties of various materials. However, due to the complexity of the structures, it is difficult to construct accurate empirical interatomic potentials for reliable MD simulations of MOFs.

Contact-engineered reconfigurable two-dimensional Schottky junction field-effect transistor with low leakage currents.

Two-dimensional (2D) materials have been considered promising candidates for future low power-dissipation and reconfigurable integrated circuit applications. However, 2D transistors with intrinsic ambipolar transport polarity are usually affected by large off-state leakage currents and small on/off ratios. Here, we report the realization of a reconfigurable Schottky junction field-effect transistor (SJFET) in an asymmetric van der Waals contact geometry, showing a balanced and switchable n- and p-unipolarity with the I on/off ratio kept >10.

Synthesis of 1-(4-(dimethylamino)phenyl)-3,4-diphenyl-1H-pyrrole-2,5-dione analogues and their anti-inflammatory activities in lipopolysaccharide-induced BV2 cells.

A series of thalidomide analogues, where the fused benzene ring in the phthalimide moiety was converted into two separated diphenyl rings in maleimide moiety and N-aminoglutarimide moiety was replaced by substituted phenyl moiety, were synthesized and evaluated for their NO inhibitory activities on BV2 cells stimulated with lipopolysaccharide (LPS). Among the synthesized compounds, the dimethylaminophenyl analogue 1s (IC = 7.1 μM) showed significantly higher inhibitory activity than the glutarimide analogue 1a (IC > 50 μM) and suppressed NO production dose-dependently without cytotoxicity.

Probing the Energy-Smeared R Ratio Using Lattice QCD.

We present a first-principles lattice QCD investigation of the R ratio between the e^{+}e^{-} cross section into hadrons and into muons. By using the method of Ref. [1], that allows one to extract smeared spectral densities from Euclidean correlators, we compute the R ratio convoluted with Gaussian smearing kernels of widths of about 600 MeV and central energies from 220 MeV up to 2.