Integrative in silico and in vitro approach for clarifying mode of action to activate estrogen receptor alpha and lipid accumulation by methiocarb.

Disruption of estrogen receptor alpha (ERα) by endocrine-active pesticides may contribute to lipid metabolic dysregulation. We aimed to clarify the docking dynamics of methiocarb with ERα and evaluate its potential to induce lipid accumulation through ERα activation using non-animal testing systems. Molecular docking predicted favorable binding between methiocarb and ERα, primarily through interactions involving the amino group.

Exploring the relationship between the androgen receptor and structural configuration of benzophenones: a combination of computational analysis and laboratory models.

This study explored the interactions between benzophenones (BPs) and androgen receptors (AR) using computational and experimental approaches. BPs are potential endocrine disruptors that are commonly found in cosmetics, such as sunscreen. Molecular docking and molecular mechanics with generalized Born and surface area continuum solvation calculations revealed that dihydroxylation form of BP-1, BP-2 had higher binding affinities to AR compared with BP-1, BP-3.

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters.

Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD).

A computational assay for identifying millet-derived compounds that antagonize the interaction between bisphenols and estrogen-related receptor gamma.

The use of Bisphenol A (BPA) and its analogs in industries, as well as the products made from them, is becoming a significant concern for human health. Scientific studies have revealed that BPA functions as an endocrine disruptor. While some analogs of BPA (bisphenols) have been used for a longer time, it was later discovered that they are toxic, similar to BPA.

Integrative transcriptomic profiling uncovers immune and functional responses to bisphenol a across multiple tissues in male mice.

Bisphenol A (BPA), an endocrine-disrupting substance commonly found in plastics and receipts, is associated with adverse effects, including endocrine disorders, reduced fertility, and metabolic issues. To gain insights into its effects on biological systems, we observed the adverse effects of BPA in male Institute of Cancer Research (ICR) mice exposed to BPA at the lowest observed adverse effect level for 6 weeks, in comparison with the control groups. We constructed a comprehensive transcriptome profile using 20 different tissues to analyze the changes in the whole-body systems.

High-Energy LiNiO Li Metal Batteries Enabled by Hybrid Electrolyte Consisting of Ionic Liquid and Weakly Solvating Fluorinated Ether.

In pursuit of the highest possible energy density, researchers shift their focus to the ultimate anode material, lithium metal (Li), and high-capacity cathode materials with high nickel content (Ni > 80%). The combination of these aggressive electrodes presents unprecedented challenges to the electrolyte. Here, we report a hybrid electrolyte consisting of a highly fluorinated ionic liquid and a weakly solvating fluorinated ether, whose hybridization structure enables the reversible operation of a battery chemistry based on Li and LiNiO (Ni = 100%), delivering nearly theoretical capacity of the latter (up to 249 mAh g) for >300 cycles with retention of 78.

Thiol-Functionalized Adsorbents through Atomic Layer Deposition and Vapor-Phase Silanization for Heavy Metal Ion Removal.

The removal of toxic heavy metal ions from water resources is crucial for environmental protection and public health. In this study, we address this challenge by developing a surface functionalization technique for the selective adsorption of these contaminants. Our approach involves atomic layer deposition (ALD) followed by vapor-phase silanization of porous substrates.

Deciphering the mechanisms and interactions of the endocrine disruptor bisphenol A and its analogs with the androgen receptor.

Bisphenol A (BPA) and its various forms used as BPA alternatives in industries are recognized toxic compounds and antiandrogenic endocrine disruptors. These chemicals are widespread in the environment and frequently detected in biological samples. Concerns exist about their impact on hormones, disrupting natural biological processes in humans, together with their negative impacts on the environment and biotic life.

Structural insight into the mechanisms and interacting features of endocrine disruptor Bisphenol A and its analogs with human estrogen-related receptor gamma.

Bisphenol A (BPA) is a very important chemical from the commercial perspective. Many useful products are made from it, so its production is increasing day by day. It is widely known that Bisphenol A (BPA) and its analogs are present in the environment and that they enter our body through various routes on a daily basis as we use things made of this chemical in our daily lives.

Veterinary systems biology for bridging the phenotype-genotype gap via computational modeling for disease epidemiology and animal welfare.

Veterinary systems biology is an innovative approach that integrates biological data at the molecular and cellular levels, allowing for a more extensive understanding of the interactions and functions of complex biological systems in livestock and veterinary science. It has tremendous potential to integrate multi-omics data with the support of vetinformatics resources for bridging the phenotype-genotype gap via computational modeling. To understand the dynamic behaviors of complex systems, computational models are frequently used.

Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle.

Background: Mastitis poses a major threat to dairy farms globally; it results in reduced milk production, increased treatment costs, untimely compromised genetic potential, animal deaths, and economic losses. Streptococcus agalactiae is a highly virulent bacteria that cause mastitis. The administration of antibiotics for the treatment of this infection is not advised due to concerns about the emergence of antibiotic resistance and potential adverse effects on human health.

Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations.

Background: The porcine epidemic diarrhea virus (PEDV) represents a major health issue for piglets worldwide and does significant damage to the pork industry. Thus, new therapeutic approaches are urgently needed to manage PEDV infections. Due to the current lack of a reliable remedy, this present study aims to identify novel compounds that inhibit the 3CL protease of the virus involved in replication and pathogenesis.

Vetinformatics from functional genomics to drug discovery: Insights into decoding complex molecular mechanisms of livestock systems in veterinary science.

Having played important roles in human growth and development, livestock animals are regarded as integral parts of society. However, industrialization has depleted natural resources and exacerbated climate change worldwide, spurring the emergence of various diseases that reduce livestock productivity. Meanwhile, a growing human population demands sufficient food to meet their needs, necessitating innovations in veterinary sciences that increase productivity both quantitatively and qualitatively.

Designing multi-epitope-based vaccine targeting surface immunogenic protein of Streptococcus agalactiae using immunoinformatics to control mastitis in dairy cattle.

Background: Milk provides energy as well as the basic nutrients required by the body. In particular, milk is beneficial for bone growth and development in children. Based on scientific evidence, cattle milk is an excellent and highly nutritious dietary component that is abundant in vitamins, calcium, potassium, and protein, among other minerals.

Electrochemically Prepared Polyaniline as an Alternative to Poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) for Inverted Perovskite Solar Cells.

The goal of this work is to substitute the conventional high-cost poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) in inverted perovskite solar cells (PSCs) with an efficient and conducting polyaniline (PANI) polymer. The reported use of PANI in PSCs involves a chemical synthesis method which is prone to contamination with impurities as it requires several materials for polymerization and adhesion improvement with substrates, contributing to low device efficiencies. This work mitigates this issue using an electrochemical method that is low cost, less time consuming, and capable of producing thin films of PANI with excellent adhesion to substrates.

3-Hydroxy-3-alkylindolin-2-ones: regioselective synthesis, molecular docking and nematicidal studies against .

Regioselective nucleophilic addition of unsubstituted isatin () was carried out for the synthesis of pharmaceutically and to be agrochemically important 3-hydroxy-3-akylindolin-2-ones () using discrete nucleophiles generation of Grignard reagent. The synthesized derivatives were characterized by spectral techniques and were evaluated for nematicidal activity against . The nematicidal assay revealed that 1-ethyl-3-hydroxyindolin-2-one () exhibited potent nematicidal activity against .

Investigating Multi-Target Antiviral Compounds by Screening of Phytochemicals From Neem () Against PRRSV: A Vetinformatics Approach.

Porcine reproductive and respiratory syndrome virus (PRRSV) is a global health problem for pigs. PRRSV is highly destructive and responsible for significant losses to the swine industry. Vaccines are available but incapable of providing adequate and long-term protection.

Unraveling structural and conformational dynamics of DGAT1 missense nsSNPs in dairy cattle.

Cattle are domestic animals that have been nourishing humans for thousands of years. Milk from cattle represents a key source of high-quality protein, fat, and other nutrients. The nutritional value of milk and dairy products is closely associated with the fat content, providing up to 30% of the total fat consumed in the human diet.

Immunophenotypic characteristics of T lineage acute lymphoblastic leukemia: absence of immaturity markers-TdT, CD34 and HLADR is not uncommon.

Introduction: T ALL may show variable morphological features and immunophenotypic analysis for characterisation of immature nature of these cells is needed to establish a diagnosis and distinguish from reactive conditions and mature T cell leukemias. Sometimes immaturity markers-CD34, TdT and HLA DR may not be expressed by blasts. The aim of the present study was to analyse immunophenotype of T ALLs especially with respect to absence of immaturity markers.

Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies.

Background: Porcine reproductive and respiratory syndrome respiratory sickness in weaned and growing pigs, as well as sow reproductive failure, and its infection is regarded as one of the most serious swine illnesses worldwide. Given the current lack of an effective treatment, in this study, we identified natural compounds capable of inhibiting non-structural protein 4 (Nsp4) of the virus, which is involved in their replication and pathogenesis.

Results: We screened natural compounds (n = 97,999) obtained from the ZINC database against Nsp4 and selected the top 10 compounds for analysing protein-ligand interactions and physicochemical properties.

Mitigating Interfacial Mismatch between Lithium Metal and Garnet-Type Solid Electrolyte by Depositing Metal Nitride Lithiophilic Interlayer.

Solid-state lithium batteries are generally considered as the next-generation battery technology that benefits from inherent nonflammable solid electrolytes and safe harnessing of high-capacity lithium metal. Among various solid-electrolyte candidates, cubic garnet-type LiLaZrO ceramics hold superiority due to their high ionic conductivity (10 to 10 S cm) and good chemical stability against lithium metal. However, practical deployment of solid-state batteries based on such garnet-type materials has been constrained by poor interfacing between lithium and garnet that displays high impedance and uneven current distribution.

Human activity recognition in artificial intelligence framework: a narrative review.

Unlabelled: Human activity recognition (HAR) has multifaceted applications due to its worldly usage of acquisition devices such as smartphones, video cameras, and its ability to capture human activity data. While electronic devices and their applications are steadily growing, the advances in Artificial intelligence (AI) have revolutionized the ability to extract deep hidden information for accurate detection and its interpretation. This yields a better understanding of rapidly growing acquisition devices, AI, and applications, the three pillars of HAR under one roof.