Machine learning and molecular docking prediction of potential inhibitors against dengue virus.

Introduction: Dengue Fever continues to pose a global threat due to the widespread distribution of its vector mosquitoes, and . While the WHO-approved vaccine, Dengvaxia, and antiviral treatments like Balapiravir and Celgosivir are available, challenges such as drug resistance, reduced efficacy, and high treatment costs persist. This study aims to identify novel potential inhibitors of the Dengue virus (DENV) using an integrative drug discovery approach encompassing machine learning and molecular docking techniques.

Correction: Construction of efficient Pb(II) carboxylate catalysts for the oxygen and hydrogen evolution reactions.

Correction for 'Construction of efficient Pb(II) carboxylate catalysts for the oxygen and hydrogen evolution reactions' by Janak , , 2024, https://doi.org/10.1039/d4dt02958e.

Effect of multivalent ion doping on magnetic, electrical, and dielectric properties of nickel ferrite nanoparticles.

The nanoscale spinel structured ferrites co-doped with multi-valence ions are of great interest and proving to be promising for numerous applications. In light of this, herein we report tetravalent titanium ions (Ti) and divalent zinc ions (Zn) co-doped nickel ferrites with generic formula of NiFeTiZnO (x = 0.00 ≤ x ≤ 0.

Advancements and challenges in Arabic sentiment analysis: A decade of methodologies, applications, and resource development.

The exponential growth of digital information, particularly user-generated content on social media and blogging platforms, has underscored the importance of sentiment analysis (SA). Arabic language sentiment analysis (ASA) involves identifying the orientation of ideas, feelings, emotions, and attitudes within Arabic text to determine whether they convey a positive, negative, or neutral sentiment. This paper presents a comprehensive review of the past decade, focusing on the utilization of SA in the Arabic language.

Molecular docking, ADME properties and synthesis of thiophene sulfonamide derivatives.

This study investigates the drug-like properties of target molecules containing thiophene sulfonamide groups using computational molecular docking techniques. The binding interactions of these derivatives were assessed using protein 2NSD (Enoyl acyl carrier protein reductase InhA, complexed with N-(4-methylbenzoyl)-4-benzylpiperidine, PDB DOI: 10.2210/pdb2NSD/pdb) as the receptor.

Experimental study of gamma-ray attenuation capability of BO-ZnO-NaO-FeO glass system.

In the present work, a glass system with developed composition consisting of BO, ZnO, NaO and FeO samples has been investigated. Glass samples were prepared using the melt quenching method and the density of the system was measured using Archimedes' principle. Spectroscopic analysis using a gamma source and a high-purity germanium detector at four energies of 0.

Leukemia in India: Insights Into Incidence, Prevalence, Mortality, and Disability-Adjusted Life Years.

Objective: This study aimed to examine the impact of leukemia and other cancers in India and to observe any changes over time.

Methodology: Detailed estimates of incidence, prevalence, mortality, and disability-adjusted life years (DALYs) for 30 types of cancers in India were analyzed for 29 years from 1990 to 2019 as part of the Global Burden of Diseases (GBD) study. Data from all available sources were used to gather information on the overall burden of disease in India.

Semantic and traditional feature fusion for software defect prediction using hybrid deep learning model.

Software defect prediction aims to find a reliable method for predicting defects in a particular software project and assisting software engineers in allocating limited resources to release high-quality software products. While most earlier research has concentrated on employing traditional features, current methodologies are increasingly directed toward extracting semantic features from source code. Traditional features often fall short in identifying semantic differences within programs, differences that are essential for the development of reliable and effective prediction models.

Anticancer perspectives of monocarbonyl analogs of curcumin: A decade (2014-2024) review.

Monocarbonyl analogs of curcumin (MACs) represent structurally modified versions of curcumin. The existing literature indicates that MACs exhibit enhanced anticancer properties compared with curcumin. Numerous research articles in recent years have emphasized the significance of MACs as effective anticancer agents.

Noble metal-free CZTS electrocatalysis: synergetic characteristics and emerging applications towards water splitting reactions.

This review provides a comprehensive overview of the production and modification of CZTS nanoparticles (NPs) and their application in electrocatalysis for water splitting. Various aspects, including surface modification, heterostructure design with carbon nanostructured materials, and tunable electrocatalytic studies, are discussed. A key focus is the synthesis of small CZTS nanoparticles with tunable reactivity, emphasizing the sonochemical method's role in their formation.

X-Ray Film Gel Contact Print Method for Analyzing Differential Expression of Plant Protease Inhibitors Under Abiotic Stress.

The regulation of proteolytic enzymes by protease inhibitors is crucial for maintaining the balance between protein synthesis and degradation, preventing uncontrolled proteolysis and fine-tuning cellular processes essential for optimal function and survival of the plants. It is known that the plant protease inhibitors activities are induced in defense of biotic as well as abiotic stresses. Thus, beyond their fundamental physiological functions, their involvement in stress responses, such as drought, cold, and salinity, is of equally significant.

Exploring the Phytochemical Compositions, Antioxidant Activity, and Nutritional Potentials of Edible and Medicinal Mushrooms.

Mushrooms are a valuable source of food and medicine that have been used for centuries in various cultures. They contain a variety of phytochemicals, such as terpenoids and polysaccharides, that exhibit diverse biological activities, such as antioxidant, anti-inflammatory, anticancer, antimicrobial, immunomodulatory, and antidiabetic effects. However, mushroom's phytochemical composition and bioactivity vary depending on their species, cultivation conditions, processing methods, and extraction techniques.

Design, synthesis and molecular docking study of novel triazole-quinazolinone hybrids as antimalarial and antitubercular agents.

In a quest to discover new antimalarial and antitubercular drugs, we have designed and synthesized a series of novel triazole-quinazolinone hybrids. The in vitro screening of the triazole-quinazolinone hybrid entities against the plasmodium species P. falciparum offered potent antimalarial molecules 6c, 6d, 6f, 6g, 6j & 6k owing comparable activity to the reference drugs.

Design, synthesis, and biological evaluation of novel 2,3-Di-O-Aryl/Alkyl sulfonate derivatives of l-ascorbic acid: Efficient access to novel anticancer agents via in vitro screening, tubulin polymerization inhibition, molecular docking study and ADME predictions.

A series of novel l-ascorbic acid derivatives bearing aryl and alkyl sulfonate substituents were synthesized and characterized. In vitro anticancer evaluation against MCF-7 (breast) and A-549 (lung) cancer cell lines revealed potent activity for most of the compounds, with 2b being equipotent to the standard drug colchicine against MCF-7 (IC = 0.04 μM).

Physical, structural and nuclear radiation shielding behavior of Ni-Cu-Zn Fe2O4 ferrite nanoparticles.

In this study, Ni-Cu-Zn FeO ferrite nanoparticles have successfully been synthesized utilizing the Co-precipitation technique. The primary objectives encompassed elucidating phase purity, discerning functional groups, scrutinizing surface morphology, and conducting structural analyses. To accomplish these objectives, a battery of advanced characterization techniques was employed, including power X-ray diffraction, Transmission infrared spectroscopy, UV-Visible spectrophotometer, and Scanning electron microscopy.

Dramatic increase in antimicrobial resistance in ESKAPE clinical isolates over the 2010-2020 decade in India.

Rationale And Objectives: ESKAPE pathogens (Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter species) constitute a threat to humans worldwide. India is now the most populous country. The goal was to investigate the evolution of the rates of antimicrobial resistance in ESKAPE pathogens across India over the 2010-20 decade.

Modulation of gut-microbiota through probiotics and dietary interventions to improve host health.

Dietary patterns play an important role in regards to the modulation and control of the gut microbiome composition and function. The interaction between diet and microbiota plays an important role in order to maintain intestinal homeostasis, which ultimately affect the host's health. Diet directly impacts the microbes that inhabit the gastrointestinal tract (GIT), which then contributes to the production of secondary metabolites, such as short-chain fatty acids, neurotransmitters, and antimicrobial peptides.

Statistical and computational analysis for corruption and poverty model using Caputo-type fractional differential equations.

Since there is a clear correlation between poverty and corruption, mathematicians have been actively researching the concept of poverty and corruption in order to develop the optimal strategy of corruption control. This work aims to develop a mathematical model for the dynamics of poverty and corruption. First, we study and analyze the indicators of corruption and poverty rates by applying the linear model along with the Eviews program during the study period.

CTAB-Assisted Synthesis of FeNi Alloy Nanoparticles: Effective and Stable Electrocatalysts for Urea Oxidation Reactions.

Development of highly efficient electrocatalysts for treating urea-rich wastewater is an important problem in environmental management and energy production. In this work, an iron-nickel alloy (Fe-Ni alloy) was synthesized via soft-template cetyltrimethylammonium bromide (CTAB)-assisted precipitation using low-temperature calcination. The as-synthesized nanoalloy was characterized by X-ray diffraction (XRD), which revealed the formation of a face-centered cubic (FCC) structure of the Fe-Ni alloy; field emission-scanning electron microscopic (FE-SEM) analysis revealed the spherical shape of the Fe-Ni alloy; high-resolution transmission electron microscopy (HR-TEM) revealed the average size to be ∼33.

Layer-by-Layer Immobilization of DNA Aptamers on Ag-Incorporated Co-Succinate Metal-Organic Framework for Hg(II) Detection.

Layer-by-layer (LbL) immobilization of DNA aptamers in the realm of electrochemical detection of heavy metal ions (HMIs) offers an enhancement in specificity, sensitivity, and low detection limits by leveraging the cross-reactivity obtained from multiple interactions between immobilized aptamers and developed material surfaces. In this research, we present a LbL approach for the immobilization of thiol- and amino-modified DNA aptamers on a Ag-incorporated cobalt-succinate metal-organic framework (MOF) (Ag@Co-Succinate) to achieve a cross-reactive effect on the electrochemical behavior of the sensor. The solvothermal method was utilized to synthesize Ag@Co-Succinate, which was also characterized through various techniques to elucidate its structure, morphology, and presence of functional groups, confirming its suitability as a host matrix for immobilizing both aptamers.

Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro's revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder.

Several studies have revealed that SARS-CoV-2 damages brain function and produces significant neurological disability. The SARS-CoV-2 coronavirus, which causes COVID-19, may infect the heart, kidneys, and brain. Recent research suggests that monoamine oxidase B (MAO-B) may be involved in metabolomics variations in delirium-prone individuals and severe SARS-CoV-2 infection.

Exploring binding potential of two new indole alkaloids from against third and fourth generation EGFR: druglikeness, ADMET, docking, DFT, molecular dynamics simulation, and MMGBSA study.

This study investigates the anti-cancer potential of recently discovered indole alkaloids from against third and fourth-generation EGFR mutations using computational tools. Through ADMET profiling, druglikeness prediction, docking, and simulations, we assessed their pharmacokinetics, binding interactions, and stability. Promising druglikeness and binding affinity were observed, particularly for (±)-19-O-butylangustoline, which demonstrated stronger binding against both EGFR mutants.

Positive and negative aspects of bacteriophages and their immense role in the food chain.

Bacteriophages infect and replicate inside a bacterial host as well as serve as natural bio-control agents. Phages were once viewed as nuisances that caused fermentation failures with cheese-making and other industrial processes, which lead to economic losses, but phages are now increasingly being observed as being promising antimicrobials that can fight against spoilage and pathogenic bacteria. Pathogen-free meals that fulfil industry requirements without synthetic additives are always in demand in the food sector.