Modifying inhibitor specificity for homologous enzymes by machine learning.

Selective inhibitors are essential for targeted therapeutics and for probing enzyme functions in various biological systems. The two main challenges in identifying such protein-based inhibitors lie in the extensive experimental effort required, including the generation of large libraries, and in tailoring the selectivity of inhibitors to enzymes with homologous structures. To address these challenges, machine learning (ML) is being used to improve protein design by training on targeted libraries and identifying key interface mutations that enhance affinity and specificity.

Anomalous D₀ → F₄ transition induced by alkali ion co-doping in Eu-activated K₇SrY₂(BO) borates: A Judd-Ofelt and photoluminescence analysis for pc-WLEDs.

In this study, red-emitting K₇SrY₂(BO):Eu phosphors were synthesized via high-temperature solid-state reaction. The effects of Li and Na co-doping on structural and photoluminescent properties were investigated. XRD and Rietveld refinement confirmed a phase-pure trigonal structure.

Polyphenol-Based Therapeutic Strategies for Mitochondrial Dysfunction in Aging.

Aging, a progressive and time-dependent decline in physiological functions, is driven by interconnected hallmarks, among which mitochondrial dysfunction plays a central role. Mitochondria not only regulate energy production but also play key roles in other cellular processes, including ROS generation, apoptosis, and metabolic signaling-all of which decline with aging. Polyphenols are a diverse group of natural compounds found in fruits, vegetables, tea, and wine; they emerged as promising anti-aging agents due to their ability to modulate several hallmarks of aging, particularly mitochondrial dysfunction.

Learning-enhanced 3D fiber orientation mapping in thick cardiac tissues.

Fibrous proteins, such as elastin and collagen, are crucial for the structural integrity of the cardiovascular system. For thin tissue-engineered heart valves and surgical patches, the two-dimensional mapping of fiber orientation is well-established. However, for three-dimensional (3D) thick tissue samples, e.

Synthesis, structural characterization, and photoluminescence behavior of NaCa(BO):Tb phosphors Co-doped with K: Insights into radiation-induced defect formation and charge compensation via DFT calculations.

This study explores the structural, optical, and electronic properties of NaCa(BO):Tb phosphors, with and without K co-doping, via experimental techniques and Density Functional Theory (DFT). X-ray diffraction confirmed Tb and K incorporation without phase change. Optimal green photoluminescence at 542 nm occurred at 2 wt% Tb; higher doping led to quenching due to multipolar interactions.

Dynamicasome-a molecular dynamics-guided and AI-driven pathogenicity prediction catalogue for all genetic mutations.

Advances in genomic medicine accelerate the identification of mutations in disease-associated genes, but the pathogenicity of many mutations remains unknown, hindering their use in diagnostics and clinical decision-making. Predictive AI models are generated to combat this issue, but current tools display low accuracy when tested against functionally validated datasets. We show that integrating detailed conformational data extracted from molecular dynamics simulations (MDS) into advanced AI-based models increases their predictive power.

Discovery of an autoinhibited conformation in mesotrypsin reveals a strategy for selective serine protease inhibition.

Selective inhibition of the more than 100 S1 family serine proteases is a long-standing challenge due to their active site similarity. Mesotrypsin, implicated in cancer progression, exemplifies these difficulties; no current inhibitors achieve selectivity over other human trypsins. We found an unexpected autoinhibited conformation of mesotrypsin via x-ray crystallography, revealing a cryptic pocket adjacent to the active site.

Judd-Ofelt analysis and photoluminescence behavior of Tb-activated KSrY(BO) phosphors modified with alkali co-dopants for solid-state lighting applications.

In this study, the structural and luminescent properties of alkali-modified KSrY(BO) phosphors activated with Tb ions were systematically investigated for solid-state lighting and photonic applications. A combination of X-ray diffraction (XRD) with Rietveld refinement, vibrational spectroscopy (FTIR and Raman), and scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDS) confirmed that the trigonal R32 structure of the host lattice is retained upon doping and co-doping, with Tb ions preferentially occupying Y sites. Photoluminescence (PL) studies revealed intense green emission centered at 540 nm (D → F transition), with maximum intensity observed at 3 wt% Tb, beyond which concentration quenching occurred.

Directed evolution of metalloproteinase inhibitor TIMP-1 for selective inhibition of MMP-9 exploits catalytic and fibronectin domain interactions.

Matrix metalloproteinase-9 (MMP-9) is a critical enzyme involved in extracellular matrix degradation and is strongly implicated in many diseases, including triple-negative breast cancer and other poor prognosis cancers. Selective inhibition of MMP-9 is therefore a promising therapeutic strategy. However, development of MMP inhibitors has been hindered by challenges in achieving specificity, with past efforts failing in clinical trials due to off-target effects and associated toxicity.

The Effect of Mandala Art Therapy on Anxiety, Mood, and Plasma Glucose Levels in Pregnant Women with Abnormal OGTT Values: A Randomized Controlled Study.

Background And Purpose: Mandala is recognized as an art therapy that provides psychological support and healing. This study aimed to determine the effects of mandala art therapy on blood glucose levels, mood, and anxiety in pregnant women with abnormal oral glucose tolerance test (OGTT) values.

Materials And Methods: This experimental study, designed as a pre-test post-test control group trial, was conducted in a public hospital in eastern Türkiye.

Exploring the effects of global value chain participation, technological eco-innovation and natural resource rents on environmental quality in the EU-14.

Countries' participation in the global value chain is significant since it offers them economic benefits. However, the sustainability of life on Earth depends on figuring out how participation in the global value chain affects the environment. Therefore, examining the environmental effects of participation in the global value chain is crucial for the formation, development, or modification of policies concerning nations' participation in the global value chain.

The relationship between proteinuria and left ventricular hypertrophy in non-diabetic chronic glomerulonephritis patients.

Aim: Chronic glomerulonephritis (GN) encompasses various disorders that lead to glomerular inflammation and damage through the interaction of environmental triggers such as immune-mediated mechanisms and infections. The aim of the study was to investigate the relationship between proteinuria and left ventricular hypertrophy (LVH) in non-diabetic chronic GN patients.

Materials And Methods: This study was conducted with 103 (62.

The relationship between sclerostin and atherosclerosis and arterial stiffness in kidney transplant recipients.

Aim: Sclerostin, the protein product of the SOST gene, is a soluble antagonist of the canonical wingless-related integration site (Wnt)-β-catenin pathway. The aim of the study is the relationship between sclerostin and atherosclerosis and arterial stiffness.

Materials And Methods: 110 kidney transplant recipients (KTRs) were included in the study.

Differentiating pure cognitive disengagement syndrome and attention-deficit/hyperactivity disorder-restrictive inattentive presentation with respect to depressive symptoms, autistic traits, and neurocognitive profiles.

This study aimed to differentiate "pure" cognitive disengagement syndrome (CDS) from attention-deficit/hyperactivity disorder-restrictive inattentive presentation (ADHD-RI) by examining their neurocognitive profiles and associations with autistic traits (ATs) and depressive symptoms. A cross-sectional study was conducted involving three groups: pure CDS ( = 24), ADHD-RI ( = 32), and controls ( = 31). Participants underwent neuropsychological assessments using Computerized Neurocognitive Assessment Software (CNS) Vital Signs, alongside evaluations for ATs with the Autism Spectrum Screening Questionnaire, depressive symptoms with the Children's Depression Inventory, and CDS symptoms with the Barkley Child Attention Scale.

Moving the ACR's Reproductive Health Guidelines Into Practice: A Quantitative and Qualitative Assessment of a Novel Reproductive Rheumatology ECHO.

Background: Project ECHO (Extension for Community Healthcare Outcomes) links experts with community providers through video teleconferences that include both didactics and case discussions. We piloted the first ECHO with a specific focus on reproductive rheumatology intended to increase rheumatologists' knowledge and self-efficacy in providing reproductive health care.

Methods: The Project ECHO guides informed ReproRheum ECHO curriculum development, provider recruitment, logistics, and assessment.

Predicting the chemical equilibrium point of reacting components in gaseous mixtures through a novel Hierarchical Manta-Ray Foraging Optimization Algorithm.

This study proposes a Hierarchical Manta-Ray Foraging Optimization (HMRFO) algorithm for calculating the equilibrium points of chemical reactions. To improve the solution diversity in the trial Manta-Ray population and enhance the general optimization effectivity of the algorithm, an ordered hierarchy is integrated into the original algorithm, taking into account the efficient search strategies of Elite-Opposition learning, Dynamic Opposition Learning, and Quantum search operator. Within this proposed concept, the Manta-ray population is divided into three main sub-populations: the Elite Oppositional learning scheme manipulates top elite individuals, Dynamic Oppositional learning search equations update average population members, and quantum-based learning equations process the worst members.

The relationship between social media addiction, insomnia, and depression in adolescents.

This study aims to investigate the relationship between social media addiction, insomnia, and depression in adolescents. This correlational-cross-sectional-descriptive study involved 780 adolescents (mean age: 15.11 ± 1.

Structural and thermal insights into the luminescent behavior of Dy³⁺-Doped BaZrO₃ with alkali metal codopants under UV radiation.

This study investigates the structural, thermal, and photoluminescent properties of Dy³⁺-doped BaZrO₃ (BZO) perovskites, synthesized via a co-precipitation method, incorporating alkali metal codopants (Li⁺, Na⁺, and K⁺). X-ray diffraction (XRD) analysis confirmed the retention of the cubic perovskite phase following doping, with Rietveld refinement further revealing minor lattice distortions due to Dy³⁺ incorporation. The Williamson-Hall (W-H) analysis revealed average crystallite sizes of 53 nm and 66 nm for undoped and 0.

The relationship between insulin resistance and fibroblast growth factor 23 in patients with non-diabetic pre-dialysis chronic kidney disease: a cross-sectional study.

Background: Insulin resistance often occurs in patients with chronic kidney disease (CKD) owing to mineral and bone metabolism disorders. Fibroblast growth factor (FGF)-23 and soluble klotho (s-KL) play crucial roles in linking CKD with mineral and bone metabolism.

Objective: This study aimed to examine the relationship between insulin resistance and FGF-23 and s-KL in patients with non-diabetic pre-dialysis patients with CKD.

Targeting Invasion: The Role of MMP-2 and MMP-9 Inhibition in Colorectal Cancer Therapy.

Colorectal cancer (CRC) remains one of the most prevalent and lethal cancers worldwide, prompting ongoing research into innovative therapeutic strategies. This review aims to systematically evaluate the role of gelatinases, specifically MMP-2 and MMP-9, as therapeutic targets in CRC, providing a critical analysis of their potential to improve patient outcomes. Gelatinases, specifically MMP-2 and MMP-9, play critical roles in the processes of tumor growth, invasion, and metastasis.

DNA barcoding of invasive Gambusia holbrooki Girard, 1859 and Atherina boyeri Risso, 1810 inhabiting Upper Euphrates River Basin, Türkiye.

The main contributor to Türkiye's abundant freshwater fish biodiversity is its geographic location. This fauna consists of endemic, native, and non-native fish species. The introduction of Gambusia holbrooki Girard, 1859 to Lake Amik in the 1920s for the biological control of malaria was the first introduction of nonnative species to Türkiye.

Enhanced luminescence and quenching mechanisms in Na⁺ Co-doped K₇CaY₂(B₅O₁₀)₃:Tb phosphors under UV radiation.

This study investigates the structural and luminescent properties UV radiation of Tb³⁺-doped K₇CaY₂(B₅O₁₀)₃ (KCYBO) phosphors prepared using a microwave-assisted sol-gel method, with a focus on the impact of Na⁺ co-doping. Tb³⁺ ions were effectively integrated as evidenced by X-ray diffraction (XRD) and Rietveld analysis, without disrupting the crystal structure. Photoluminescence (PL) analysis showed intense green emissions at 542 nm, which are due to the D₄ → F₅ transition in Tb³⁺.

Determination of Bone Fracture Risk in Kidney Transplant Recipients With FRAX Score.

Background: It is thought that the Fracture Risk Assessment Tool (FRAX) score of the World Health Organization (WHO) determines a 10-year fracture risk. This study aimed to investigate the major osteoporotic fracture (MOF) and hip fracture (HF) values determined with the FRAX score and practicality of the FRAX score in kidney transplant recipients (KTRs).

Methods: This study was conducted with 44 female and 59 male KTRs and 100 subjects in the healthy control group.

Relationship of Dickkopf-1 With Atherosclerosis and Arterial Stiffness in Renal Transplant Recipients.

Introduction: Dickkopf wingless (Wnt) signaling pathway inhibitor-1 (DKK-1) is a potent antagonist of the WNT canonical signaling pathway. DKK-1 is a substance that exerts anabolic effects on bone and is also involved in vascular cell regulation. The study aimed to determine the relationship of DKK-1 with atherosclerosis as determined by carotid artery intima-media thickness (CA-IMT) and arterial stiffness (AS) as determined by brachial-ankle pulse wave velocity (baPWV) in renal transplant recipients (RTRs).