First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites.

This study presents a comprehensive investigation into the intrinsic properties of RNiP (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. Structural, phonon stability, mechanical, electronic, magnetic, transport, thermal, and optical properties are thoroughly explored to provide a holistic understanding of these materials. Initially, the structural stability of SmNiP and EuNiP is rigorously evaluated through ground-state energy calculations obtained from structural optimizations, revealing a preference for a stable ferromagnetic phase over competing antiferromagnetic and non-magnetic phases.

A holistic approach to understanding structural, magneto-electronic, thermoelectric, and thermodynamic properties of RhMnZ (Z = Si, Ge) half Heusler alloys.

This study thoroughly examines the structural, mechanical, thermal, electronic, optical, and thermoelectric properties of RhMnZ (Z = Si, Ge) half-Heusler compounds, which feature 18 valence electrons. Using density functional theory (DFT) within the WIEN2k computational framework, the ground-state properties of these compounds were determined to establish a foundational understanding of their physical characteristics. To further assess their thermoelectric potential, the Boltzmann transport equation was applied with the constant relaxation time approximation, allowing for precise calculations of thermal and electrical conductivity.

The Genomic SSR Millets Database (GSMDB): enhancing genetic resources for sustainable agriculture.

The global population surge demands increased food production and nutrient-rich options to combat rising food insecurity. Climate-resilient crops are vital, with millets emerging as superfoods due to nutritional richness and stress tolerance. Given limited genomic information, a comprehensive genetic resource is crucial to advance millet research.

pSATdb 2.0: a database of organellar common, polymorphic, and unique microsatellites.

Microsatellites, or simple sequence repeats (SSRs), are repetitive DNA sequences typically composed of 1-6 nucleotides. These repetitive sequences are found in almost all genomes, including chloroplasts and mitochondria, and are widely distributed throughout the genomes. Microsatellites are highly polymorphic, and their length may differ from species to species.

DFT simulations of the elastic, optoelectronic, and thermoelectric attributes of AOsCl (A = K, Rb), a robust and environmentally friendly perovskites for green energy implications.

Halide perovskites are an intriguing renewable energy materials that may assist in addressing the world's energy scarcity. The Goldsmith tolerance factor (0.99 and 1.

BBBper: A Machine Learning-based Online Tool for Blood-Brain Barrier (BBB) Permeability Prediction.

Aims: Neuronal disorders have affected more than 15% of the world's population, signifying the importance of continued design and development of drugs that can cross the Blood-Brain Barrier (BBB).

Background: BBB limits the permeability of external compounds by 98% to maintain and regulate brain homeostasis. Hence, BBB permeability prediction is vital to predict the activity of a drug-like substance.

Comparative genomics of two protozoans and reveals conserved as well as distinct regulatory pathways crucial for exploring novel therapeutic targets for Malaria.

, which causes life-threatening cerebral malaria has rapidly gained resistance against most frontline anti-malarial drugs, thereby generating an urgent need to develop novel therapeutic approaches. Conducting in-depth investigations on in its native form is challenging, thereby necessitating the requirement of an efficient model system. In line, mounting evidence suggests that retains both conformational and functional properties of proteins, however, the true potential of as a host system is not fully explored.

Analyzing the structural, optoelectronic, and thermoelectric properties of InGeX (X = Br) perovskites via DFT computations.

The Electronic and optical properties of InGeX(X = Cl, Br) were examined by adopting the density functional theory (DFT) approach. We applied the GGA + Trans-Blaha modified Becke-Johnson (TB-mBJ) technique to acquire the precise bandgap of 1.52 and 0.

Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inhibitor data available for the target of interest, de novo drug design plays a crucial role. In this study, we utilized a package called 'mollib,' trained on ChEMBL data containing approximately 365,000 bioactive molecules.

Exploring the structural, mechanical, electronic, thermodynamic and thermoelectric properties of caesium based ABX perovskite CsOsX (X: Cl, Br).

Here, we have investigated properties of caesium based halide perovskites with the help of density functional theory. We employed the generalized gradient approximation (GGA) functional to determine the structural characteristics. Conversely, for evaluating the electronic and thermoelectric properties of these materials we utilized the modified Becke and Johnson (mBJ) potential functional.

Computational Design of Novel Tau-Tubulin Kinase 1 Inhibitors for Neurodegenerative Diseases.

The tau-tubulin kinase 1 (TTBK1) protein is a casein kinase 1 superfamily member located at chromosome 6p21.1. It is expressed explicitly in the brain, particularly in the cytoplasm of cortical and hippocampal neurons.

Reporting multitargeted potency of Tiaprofenic acid against lung cancer: Molecular fingerprinting, MD simulation, and MTT-based cell viability assay studies.

Lung Cancer (LC) is among the most death-causing cancers, has caused the most destruction and is a gender-neutral cancer, and WHO has kept this cancer on its priority list to find the cure. We have used high-throughput virtual screening, standard precision docking, and extra precise docking for extensive screening of Drug Bank compounds, and the uniqueness of this study is that it considers multiple protein targets of prognosis and metastasis of LC. The docking and MM\GBSA calculation scores for the Tiaprofenic acid (DB01600) against all ten proteins range from -8.

Probing the opto-electronic, phonon spectrum, and thermoelectric properties of lead-free fluoride perovskites AGeSnF (A = K, Rb, Cs) for energy harvesting devices.

The present work employs density functional theory to explore the structural, optoelectronic, and thermoelectric attributes of the halide-based double perovskite AGeSnF (A = K, Rb, and Cs) compounds. The stable phonon dispersion spectrum affirms dynamical stability, whereas the enthalpy of formation and tolerance factor evaluated collectively verify structural stability. Considering the Tran Blaha modified Becke Johnson potentials (mBJ), the predicted direct band gaps along the symmetry point are 3.

Exploring the multifaceted properties: electronic, magnetic, Curie temperature, elastic, thermal, and thermoelectric characteristics of gadolinium-filled PtSb skutterudite.

The investigation of binary and filled skutterudite structures, particularly PtSb and GdPtSb, has gained significant attention, becoming a focal point in scientific research. This comprehensive report delves into the intrinsic characteristics of these structures using Density Functional Theory (DFT). Initially, we assess the structural stability of PtSb and GdPtSb by examining their total ground state energy and cohesive energy, employing the Brich Murnaghan equation of state to determine stability in various configurations.

Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO perovskites (X = Na, Cs, Ca, Ra).

Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based XNPO (X = Na, Cs, Ca, Ra) perovskites by first principles calculations. The structural optimization, tolerance factor criteria depicts the cubic structural stability of these alloys. Further, the stability of these materials is also determined by the cohesive and formation energy calculations along with mechanical stability criteria.

MmcA is an electron conduit that facilitates both intracellular and extracellular electron transport in Methanosarcina acetivorans.

Methanogens are a diverse group of Archaea that obligately couple energy conservation to the production of methane. Some methanogens encode alternate pathways for energy conservation, like anaerobic respiration, but the biochemical details of this process are unknown. We show that a multiheme c-type cytochrome called MmcA from Methanosarcina acetivorans is important for intracellular electron transport during methanogenesis and can also reduce extracellular electron acceptors like soluble Fe and anthraquinone-2,6-disulfonate.

Identification and evaluation of antimicrobial and anti-arthritis activities of hydroethanolic extract of Rubus ellipticus leaves.

is a native plant to India's tropical and subtropical regions and has been used as a traditional medicinal. The aim of study was to identify and evaluate the antimicrobial and anti-arthritis activities of hydroethanolic extract of leaves (HEERE). The leaves were collected from the Narkanda Valley, India and were shade-dried and finely ground to produce the powder.

MOF magic: zirconium-based frameworks in theranostic and bio-imaging applications.

Over the past two decades, metal-organic frameworks (MOFs) have garnered substantial scientific interest across diverse fields, spanning gas storage, catalysis, biotechnology, and more. Zirconium, abundant in nature and biologically relevant, offers an appealing combination of high content and low toxicity. Consequently, Zr-based MOFs have emerged as promising materials with significant potential in biomedical applications.

MicroRNA Signatures for Pancreatic Cancer and Chronic Pancreatitis: Expression Profiling by NGS.

Background: Pancreatic ductal adenocarcinoma (PDAC) is a deadly disease due to the lack of early detection. Because chronic pancreatitis (CP) patients are a high-risk group for pancreatic cancer, this study aimed to assess the differential miRNA profile in pancreatic tissue of patients with CP and pancreatic cancer.

Methods: MiRNAs were isolated from formalin-fixed paraffin-embedded pancreatic tissue of 22 PDAC patients, 18 CP patients, and 10 normal pancreatic tissues from autopsy (C) cases and processed for next-generation sequencing.

Synthesis, Characterization, Antiglycation Evaluation, Molecular Docking, and ADMET Studies of 4-Thiazolidinone Derivatives.

The design and development of new small-molecule glycation inhibitors are essential for preventing various chronic diseases, including diabetes mellitus, immunoinflammation, cardiovascular, and neurodegenerative diseases. 4-Thiazolidinone or thiazolidine-4-one is a well-known heterocyclic compound with the potential to inhibit the formation of advanced glycation end products. In the present work, we report the synthesis and characterization of four new 5-arylidene 3-cyclopropyl-2-(phenylimino)thiazolidin-4-one (-) compounds and their human serum albumin glycation inhibitory activity.

In vivo identification of angle dysgenesis and its relation to genetic markers associated with glaucoma using artificial intelligence.

Purpose: To predict the presence of angle dysgenesis on anterior-segment optical coherence tomography (ADoA) by using deep learning (DL) and to correlate ADoA with mutations in known glaucoma genes.

Participants: In total, 800 high-definition anterior-segment optical coherence tomography (AS-OCT) images were included, of which 340 images were used to build the machine learning (ML) model. Images used to build the ML model included 170 scans of primary congenital glaucoma (16 patients), juvenile-onset open-angle glaucoma (62 patients), and adult-onset primary open-angle glaucoma eyes (37 patients); the rest were controls (n = 85).

Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis.

Through intricate calculations, the density functional theory (DFT) implemented in the Wien2k code was employed to comprehensively investigate a wide range of material characteristics. Our study encompasses an exhaustive analysis of structural stability, electronic properties, magnetic behaviors, transport phenomena, mechanical responses, and thermodynamic profiles of two notable instances of filled Skutterudites, namely, CeNiP and DyCoSb, which have been thoroughly explored. These computations were performed using the WIEN 2K code, combining local orbitals and the full-potential linearized augmented plane-wave approach.

Exploring the electronic structure, mechanical behaviour, thermal and high-temperature thermoelectric response of CoZrSi and CoZrGe Heusler alloys.

By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys. The ground state stability was determined by optimising the energy in various configurations like type I, II, and III. It was found that these alloys stabilized in the ferromagnetic phase in type I.