Structures prediction and replica exchange molecular dynamics simulations of α-synuclein: A case study for intrinsically disordered proteins.

In recent years, a variety of three-dimensional structure prediction tools, including AlphaFold2, AlphaFold3, I-TASSER, C-I-TASSER, Phyre2, ESMFold, and RoseTTAFold, have been employed in the investigation of intrinsically disordered proteins. However, a comprehensive validation of these tools specifically for intrinsically disordered proteins has yet to be conducted. In this study, we utilize AlphaFold2, AlphaFold3, I-TASSER, C-I-TASSER, Phyre2, ESMFold, and RoseTTAFold to predict the structure of a model intrinsically disordered α-synuclein protein.

Initial report on the multiple biological and pharmacological properties of hispolon: Exploring stochastic mechanisms.

The development of natural substances derived from nature poses a significant challenge as technologies for the extraction and characterization of active principles advance. Hispolon has received a lot of attention in recent years, ascribable to its wide range of biological activities. It is a phenolic molecule that was extracted from several mushroom species such as Phellinus igniarius, Phellinus linteus, Phellinus lonicerinus, Phellinus merrillii, and Inonotus hispidus.

Development of 5-hydroxybenzothiophene derivatives as multi-kinase inhibitors with potential anti-cancer activity.

Chemoresistance in cancer challenges the classical therapeutic strategy of 'one molecule-one target'. To combat this, multi-target therapies that inhibit various cancer-relevant targets simultaneously are proposed. We introduce 5-hydroxybenzothiophene derivatives as effective multi-target kinase inhibitors, showing notable growth inhibitory activity across different cancer cell lines.

Outlier detection for keystroke biometric user authentication.

User authentication is a fundamental aspect of information security, requiring robust measures against identity fraud and data breaches. In the domain of keystroke dynamics research, a significant challenge lies in the reliance on imposter datasets, particularly evident in real-world scenarios where obtaining authentic imposter data is exceedingly difficult. This article presents a novel approach to keystroke dynamics-based authentication, utilizing unsupervised outlier detection techniques, notably exemplified by the histogram-based outlier score (HBOS), eliminating the necessity for imposter samples.

Liquid-Liquid Phase Separation Associated with Intrinsically Disordered Proteins: Experimental and Computational Tools.

The phenomenon of Liquid-Liquid Phase Separation (LLPS) serves as a vital mechanism for the spatial organization of biomolecules, significantly influencing the elementary processes within the cellular milieu. Intrinsically disordered proteins, or proteins endowed with intrinsically disordered regions, are pivotal in driving this biophysical process, thereby dictating the formation of non-membranous cellular compartments. Compelling evidence has linked aberrations in LLPS to the pathogenesis of various neurodegenerative diseases, underscored by the disordered proteins' proclivity to form pathological aggregates.

Evaluation of mandibular condyle position in Class III patients after bimaxillary orthognathic surgery: A cone-beam computed tomography study.

Objective: This retrospective study evaluated the mandibular condyle position before and after bimaxillary orthognathic surgery performed with the mandibular condyle positioned manually in patients with mandibular prognathism using cone-beam computed tomography.

Methods: Overall, 88 mandibular condyles from 44 adult patients (20 female and 24 male) diagnosed with mandibular prognathism due to skeletal Class III malocclusion who underwent bilateral sagittal split ramus osteotomy (BSSRO) and Le Fort I performed using the manual condyle positioning method were included. Cone-beam computed tomography images obtained 1-2 weeks before (T0) and approximately 6 months after (T1) surgery were analyzed in three planes using 3D Slicer software.

A Strep-Tag Imprinted Polymer Platform for Heterogenous Bio(electro)catalysis.

Molecularly imprinted polymers (MIPs) are artificial receptors equipped with selective recognition sites for target molecules. One of the most promising strategies for protein MIPs relies on the exploitation of short surface-exposed protein fragments, termed epitopes, as templates to imprint binding sites in a polymer scaffold for a desired protein. However, the lack of high-resolution structural data of flexible surface-exposed regions challenges the selection of suitable epitopes.

Exploring chromone-2-carboxamide derivatives for triple-negative breast cancer targeting EGFR, FGFR3, and VEGF pathways: Design, synthesis, and preclinical insights.

Chromone-based compounds have established cytotoxic, antiproliferative, antimetastatic, and antiangiogenic effects on various cancer cell types via modulating different molecular targets. Herein, 17 novel chromone-2-carboxamide derivatives were synthesized and evaluated for their in vitro anticancer activity against 15 human cancer cell lines. Among the tested cell lines, MDA-MB-231, the triple-negative breast cancer cell line, was found to be the most sensitive, where the N-(2-furylmethylene) (15) and the α-methylated N-benzyl (17) derivatives demonstrated the highest growth inhibition with GI values of 14.

Self-determined motivational health coaching ('SAMI') during outpatient treatment to promote physical activity of people with serious mental illness: a pilot controlled trial.

Background: Brief motivational coaching, integrated into health care; seems promising to address physical inactivity of people with serious mental illness (SMI).

Aims: To test the impact of a self-determined health coaching approach (the "SAMI" intervention) during outpatient mental health treatment on moderate-to-vigorous physical activity (MVPA) of people with SMI.

Methods: Adults (mean age = 41.

Effects of parenteral nutrition + best supportive nutritional care vs. best supportive nutritional care alone on quality of life in patients with pancreatic cancer-a secondary analysis of PANUSCO.

Purpose: Parenteral nutrition (PN) can be an effective treatment to improve the nutritional status of patients with pancreatic cancer, but the effects of PN on quality of life (QoL) are still understudied. Therefore, we aimed at investigating whether the best supportive nutritional care (BSNC) in combination with PN at home compared to BSNC alone changed QoL in patients with advanced pancreatic cancer undergoing chemotherapy over a period of 7 weeks.

Methods: n = 12 patients in the PANUSCO study received nutritional counseling only (control group (CG)) and n = 9 patients were also given supportive PN (intervention group (IG)).

DAFT-Net: Dual Attention and Fast Tongue Contour Extraction Using Enhanced U-Net Architecture.

In most silent speech research, continuously observing tongue movements is crucial, thus requiring the use of ultrasound to extract tongue contours. Precisely and in real-time extracting ultrasonic tongue contours presents a major challenge. To tackle this challenge, the novel end-to-end lightweight network DAFT-Net is introduced for ultrasonic tongue contour extraction.

Biocalorimetry-aided monitoring of fungal pretreatment of lignocellulosic agricultural residues.

The present study aimed to investigate whether and how non-invasive biocalorimetric measurements could serve for process monitoring of fungal pretreatment during solid-state fermentation (SSF) of lignocellulosic agricultural residues such as wheat straw. Seven filamentous fungi representing different lignocellulose decay types were employed. Water-soluble sugars being immediately available after fungal pretreatment and those becoming water-extractable after enzymatic digestion of pretreated wheat straw with hydrolysing (hemi)cellulases were considered to constitute the total bioaccessible sugar fraction.

-Benzylated 5-Hydroxybenzothiophene-2-carboxamides as Multi-Targeted Clk/Dyrk Inhibitors and Potential Anticancer Agents.

Numerous studies have reported that Dyrk1A, Dyrk1B, and Clk1 are overexpressed in multiple cancers, suggesting a role in malignant disease. Here, we introduce a novel class of group-selective kinase inhibitors targeting Dyrk1A, Dyrk1B, and Clk1. This was achieved by modifying our earlier selective Clk1 inhibitors, which were based on the 5-methoxybenzothiophene-2-carboxamide scaffold.

Experimental and Numerical Investigation Integrated with Machine Learning (ML) for the Prediction Strategy of DP590/CFRP Composite Laminates.

This study unveils a machine learning (ML)-assisted framework designed to optimize the stacking sequence and orientation of carbon fiber-reinforced polymer (CFRP)/metal composite laminates, aiming to enhance their mechanical properties under quasi-static loading conditions. This work pioneers the expansion of initial datasets for ML analysis in the field by uniquely integrating the experimental results with finite element simulations. Nine ML models, including XGBoost and gradient boosting, were assessed for their precision in predicting tensile and bending strengths.

Biodegradable PMMA coated Zn-Mg alloy with bimodal grain structure for orthopedic applications - A promising alternative.

The study examines the impact of microstructure and polymethyl methacrylate (PMMA) grafting on the degradability of Zn-Mg alloys. The mechanical properties of a Zn alloy containing 0.68 wt% Mg and extruded at 200 °C are enhanced for degradable load-bearing applications, addressing a crucial need in the field.

A leader-following consensus of multi-agent systems with actuator saturation and semi-Markov switching topologies.

The leader-following consensus (LFC) issue is investigated in this paper for multi-agent systems (MASs) subject to actuator saturation with semi-Markov switching topologies (SMST). A new consensus protocol is proposed by using a semi-Markov process to model the switching of network topologies. Compared to the traditional Markov switching topologies, the SMST is more general and practical because the transition rates are time-varying.

Motor Neuron Disease Population-Based Registry in Egypt: Where Do We Stand?

Background: There is a growing body of evidence indicating that the worldwide distribution of amyotrophic lateral sclerosis (ALS) is far from uniform. This is evident through variations in the epidemiology, genetics, and phenotypical characteristics of ALS and other motor neuron diseases (MND) across different regions. However, comprehensive ALS epidemiological studies are still lacking in many parts of the world, especially in Africa.

An assessment of uncontrolled human interventions on the contemporary sediment budget and morphological alterations of the Vu Gia Thu Bon River basin, central Vietnam.

The Vu Gia Thu Bon (VGTB) River basin is critical for regional development and prosperity in water resources. However, human interventions (e.g.

Brucella pituitosa strain BU72, a new hydrocarbonoclastic bacterium through exopolysaccharide-based surfactant production.

Hydrocarbon and heavy metal pollution are amongst the most severe and prevalent environmental problems due to their toxicity and persistence. Bioremediation using microorganisms is considered one of the most effective ways to treat polluted sites. In the present study, we unveil the bioremediation potential of Brucella pituitosa strain BU72.

Oil-in-Water Emulsions Probed Using Fluorescence Multivariate-Curve-Resolution Spectroscopy.

Hydrophobic surfaces in contact with aqueous media are omnipresent in nature. A plethora of key biological and physiological processes occur at the interface of immiscible fluids. Besides its fundamental importance, probing such interfaces is rather challenging, especially when one medium is bathed in the other.

PlantMedOman: an online database for Oman's medicinal plants.

The Sultanate of Oman has a rich biodiversity, particularly in medicinal plants, and plays a crucial role in traditional healthcare practices. However, the wealth of knowledge about these plants is scattered across various literature, making it challenging for researchers, practitioners, and the public to access comprehensive information. Therefore, the availability of a centralized, user-friendly online database to catalog Oman's medicinal plants is of great importance.

Eco-friendly zinc-metal-organic framework as a nucleating agent for poly (lactic acid).

Eco-friendly poly(L-lactic acid) (PLA) can be made more versatile, and its crystallization rate is accelerated by adding Zinc-based metal-organic framework (Zn-MOF) particles. Using differential scanning calorimetry (DSC), the non-isothermal melt crystallization behavior of biodegradable PLA nucleated by 0.3 to 3 wt% of Zn-MOF was examined.