Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions.

Context: Donor-acceptor (D-A) complexes, formed between two or more molecules held together by intermolecular forces, show interesting tunable properties and found applications in diverse fields, including semiconductors, catalysis, and sensors. In this study, we investigated the D-A complexes formed between perylene and 7,7,8,8-tetracyanoquinodimethane (TCNQ) and their chalcogen (S, Se) and fluorine derivatives. It was observed that interaction energies due to complex formation increase while the HOMO-LUMO gaps decrease with chalcogen substitutions.

Vitamin K2 protects against D-galactose induced ageing in mice.

Background: Ageing is a complex process characterized by the gradual deterioration of physiological functions, often leading to a diminished quality of life. Dementia is among the prominent indicators of ageing characterized by cognitive impairment. Animal studies employing D-galactose have provided insights into the mechanisms underlying cognitive decline and neuronal degeneration, resembling features of human brain ageing while Vitamin K2, known for its diverse physiological functions, also have neuroprotective potential.

Fabrication of Stable Ru-Doped Ni0.95Se Nanostructures for Photovoltaic Coupled Electrochemical Water Splitting in Alkaline Medium.

Development of a competent and stable electrocatalyst coupled with photovoltaic system for the generation of green hydrogen, can be a plausible answer to the existing energy crisis. Herein, we have developed Ru doped Ni0.95Se via hydrothermal method as a bifunctional catalyst for overall water splitting coupled with photovoltaic system.

Repurposing the familiar: Future treatment options against chronic kidney disease.

Objectives: Chronic kidney disease (CKD) is a serious health issue with rising morbidity and mortality rates. Despite advances in understanding its pathophysiology, effective therapeutic options are limited, necessitating innovative treatment approaches. Also, current frontline treatments that are available against CKD are not uniformly effective and often come with significant side effects.

Rapid detection of hydrogen peroxide and nitrite in adulterated cow milk using enzymatic and nonenzymatic methods on a reusable platform.

Cow milk is readily adulterated due to its complex properties that can emulsify many adulterants. Among the commonly used adulterants in cow milk are hydrogen peroxide (HP) and nitrite. Commercially available HP is added to extend cow milk's shelf life, while nitrite enters through the tap or pond water added to increase cow milk's volume.

Chitinase-3-like-1: a multifaceted player in neuroinflammation and degenerative pathologies with therapeutic implications.

Chitinase-3-like-1 (CHI3L1) is an evolutionarily conserved protein involved in key biological processes, including tissue remodeling, angiogenesis, and neuroinflammation. It has emerged as a significant player in various neurodegenerative diseases and brain disorders. Elevated CHI3L1 levels have been observed in neurological conditions such as traumatic brain injury (TBI), Alzheimer's disease (AD), Parkinson's disease (PD), Amyotrophic lateral sclerosis (ALS), Creutzfeldt-Jakob disease (CJD), multiple sclerosis (MS), Neuromyelitis optica (NMO), HIV-associated dementia (HAD), Cerebral ischemic stroke (CIS), and brain tumors.

Advances in CRISPR-Cas systems for kidney diseases.

Recent advances in CRISPR-Cas systems have revolutionised the study and treatment of kidney diseases, including acute kidney injury (AKI), chronic kidney disease (CKD), diabetic kidney disease (DKD), lupus nephritis (LN), and polycystic kidney disease (PKD). CRISPR-Cas technology offers precise and versatile tools for genetic modification in monogenic kidney disorders such as PKD and Alport syndrome. Recent advances in CRISPR technology have also shown promise in addressing other kidney diseases like AKI, CKD, and DKD.

Sequestration of Cr(VI) onto polyethyleneimine-derivatized cellulose and its effect on the enzymatic degradation and microbiome viability.

The extremely hazardous nature of Cr(VI) necessitates its sequestration in a sustainable and effective manner. Cellulose-derived materials, known for their eco-friendly properties, are widely employed in environmental remediation. To improve its adsorption capabilities for heavy metals, cellulose is often derivatized with moieties like amine, thiol, carboxylic acid, etc.

Dual-targeting inhibitors involving tubulin for the treatment of cancer.

Combination therapies play a pivotal role in cancer treatment due to the intricate nature of the disease. Tubulin, a protein crucial for cellular functions, is a prime target in tumor therapy as it regulates microtubule dynamics. Combining tubulin inhibitors with other different inhibitors as dual targeting inhibitors has shown synergistic anti-tumor effects, amplifying therapeutic outcomes.

Multicomponent reactions (MCRs) yielding medicinally relevant rings: a recent update and chemical space analysis of the scaffolds.

In this review we have compiled multicomponent reactions (MCRs) that produce cyclic structures. We have covered articles reported since 2019 to showcase the recent advances in this area. In contrast to other available reviews on this topic, we focus specifically on MCRs with strong prospects in medicinal chemistry.

Development of a novel and affordable point-of-care kit for rapid detection of urea and glucose adulteration in cow milk.

The increasing global population has raised the demand for cow milk, leading to its adulteration with harmful substances, including urea and glucose, that cause damage to humans when consumed regularly. Hence, this study started with predicting urea and glucose toxicity using ProTox-III software, wherein the results revealed that urea belongs to class IV with an LD value of 6350 mg kg and glucose belongs to class VI with an LD value of 23 000 mg kg. Then, a qualitative colorimetric kit and Fourier-transform infrared (FTIR) spectroscopy were used for the preliminary detection of urea and glucose in cow milk.

Optimizing cryptographic protocols against side channel attacks using WGAN-GP and genetic algorithms.

This research introduces a novel hybrid cryptographic framework that combines traditional cryptographic protocols with advanced methodologies, specifically Wasserstein Generative Adversarial Networks with Gradient Penalty (WGAN-GP) and Genetic Algorithms (GA). We evaluated several cryptographic protocols, including AES-ECB, AES-GCM, ChaCha20, RSA, and ECC, against critical metrics such as security level, efficiency, side-channel resistance, and cryptanalysis resistance. Our findings demonstrate that this integrated approach significantly enhances both security and efficiency across all evaluated protocols.

Humic acid Glazed Magnetite material for the Adsorptive Desulfurization of Model Fuel.

Impact of climate change that stems from gaseous emissions require sustainable materials to eliminate sulfur.  This study involves the modification of humic acid with magnetite nanoparticles (Fe₃O₄ NPs) by a microwave-assisted synthesis of an absorbent with reasonable pore volume and diameter for elimination of thiophenic compounds from fuel. The magnetic nano adsorbent designated Fe3O4@HA was characterized using advanced spectroscopic techniques, while their structure and morphology were analyzed through DLS, XPS, XRD, FT-IR, TGA, FESEM-EDX, VSM, and BET-N2 techniques.

From manure to megawatts: Navigating the sustainable innovation solution through biogas production from livestock waste for harnessing green energy for green economy.

This article aims to provide a systematic review of the literature on animal biomass and biogas plants through an analysis of externalities and benefits in economic, social, and environmental terms. In recent years, the spread of biogas plants has played an important role, especially in rural areas, generating benefits not only for the individual farm but for entire communities, contributing to the reduction of energy poverty and, at the same time, promoting the production of energy and organic manure. In light of the findings, the study argues that: (a) more public subsidies are needed; (b) the deployment of an appropriate policy mix would encourage the spread of small and medium-sized plants, with a reduction in road transport; and (c) targeted and diversified investments are needed on a geographic-by-geographic basis.

Mycobactin analogue interacting with siderophore efflux-pump protein: insights from molecular dynamics simulations and whole-cell assays.

Introduction: In response to continued public health emergency of antimicrobial resistance (AMR), a significant key strategy is the discovery of novel mycobacterial efflux-pump inhibitors (EPIs) as potential adjuvants in combination drug therapy. Interest in identifying new chemotypes which could potentially synergize with the existing antibiotics and can be deployed as part of a combination therapy. This strategy could delay the emergence of resistance to existing antibiotics and increase their efficacy against resistant strains of mycobacterial species.

Elucidating circRNA-miRNA-mRNA competing endogenous regulatory RNA network during leaf rust pathogenesis in wheat (Triticum aestivum L.).

Advancements in bioinformatic tools and breakthroughs in high throughput RNA sequencing have unveiled the potential role of non-coding RNAs in influencing the overall expression of disease-responsive genes. Owing to the increasing need to develop resilient crop varieties against environmental constraints, our study explores the functional relationship of various non-coding RNAs in wheat during leaf rust pathogenesis. MicroRNAs (miRNAs) and circular RNAs (circRNAs) were retrieved from SAGE and RNA-Seq libraries, respectively, in the susceptible (HD2329) and resistant (HD2329 + Lr28) wheat Near-Isogenic Lines (NILs).

Energy-exergy and environ-economic (4E) analysis of heat storage-based single-slope solar stills integrated with solar air heater.

The energy-exergy and environ-economic (4E) analysis was conducted on a solar still with and without a hybrid thermal energy storage system (TESS) and a solar air heater. The proposed solar still was modified by integrating a rectangular aluminium box filled with paraffin wax and black gravel as the TESS and coupled with a solar air heater. Paraffin wax was selected due to its widespread availability and proven effectiveness in accelerating desalination, improving process uniformity, and maintaining optimal temperature levels.

Can conformational flexibility influence the self-assembly behavior and sensing efficacy of fluorogenic amphiphiles? A case study with bisbenzimidazole-based probes.

In this work, we have explored the metal ion sensing properties of two bisbenzimidazole-based fluorescent probes, that differ in their conformational flexibility, in an aqueous medium. The compound with a flexible methyl spacer (1) experienced blue shifts in its absorption and emission maxima (along with a turn-off response) upon the addition of Hg ions. On the contrary, the compound with a relatively rigid structure (2) showed red shifts in both its absorption and emission maxima (along with a turn-off response) when treated with Hg under similar conditions.

Red and NIR light-triggered enhancement of anticancer and antibacterial activities of dinuclear Co(II)-catecholate complexes.

Photoactive complexes of bioessential 3d metals, activable within the phototherapeutic window (650-900 nm), have gained widespread interest due to their therapeutic potential. Herein, we report the synthesis, characterization, and light-enhanced anticancer and antibacterial properties of four new dinuclear Co(II) complexes: [Co(phen)(cat)] (Co-1), [Co(dppz)(cat)] (Co-2), [Co(phen)(esc)] (Co-3), and [Co(dppz)(esc)] (Co-4). In these complexes, phen (1,10-phenanthroline) and dppz (dipyrido[3,2-:2',3'-]phenazine) act as neutral N,N-donor ligands, while cat and esc serve as O,O-donor catecholate ligands derived from catechol (1,2-dihydroxybenzene) and esculetin (6,7-dihydroxy coumarin).

Impact of ions, pH and the nature of substrate on the structure and activity of a robust single-stranded DNA binding (SSB)-like protein from Phi11.

The gene gp13 in bacteriophage Phi11 has been annotated as a Single-Stranded DNA binding protein (SSB protein, GenBank accession no. NC_004615.1).

Optimizing Linezolid: Transforming It into a Selective MAO-B Inhibitor via a Toxicity-to-Activity Optimization Approach.

Linezolid, a widely used oxazolidinone antibiotic, exhibits potent activity against resistant bacterial infections but is associated with serotonergic toxicity, primarily due to its inhibition of monoamine oxidase (MAO). MAOs, consisting of MAO-A and MAO-B isoforms, play crucial roles in neurotransmitter metabolism, with implications for neurodegenerative disorders like Parkinson's and Alzheimer's diseases. This study aims to optimize Linezolid's structure to transform it into a selective MAO-B inhibitor.

Design and Synthesis of Topoisomerases-Histone Deacetylase Dual Targeted Quinoline-Bridged Hydroxamates as Anticancer Agents.

The multifactorial nature of cancer requires treatment that involves simultaneous targeting of associated overexpressed proteins and cell signaling pathways, possibly leading to synergistic effects. Herein, we present a systematic study that involves the simultaneous inhibition of human topoisomerases (hTopos) and histone deacetylases (HDACs) by multitargeted quinoline-bridged hydroxamic acid derivatives. These compounds were rationally designed considering pharmacophoric features and catalytic sites of the cross-talk proteins, synthesized, and assessed for their anticancer potential.

Riparian Soil Heavy Metal Contamination and Pollution Assessment and Management Planning Integrating Multiple Indices, Statistical and Geospatial Approaches.

This research assesses heavy metal contamination within the riparian zone of the Danro River, a tributary of the Ganges River basin in India, particularly impacted by sand mining activities. The study conducted analyses on major and trace elements in soil samples, focusing on those identified as ecologically hazardous by the Water Framework Directive of India. Utilizing a combination of indices (Enrichment Factor, Pollution Load Index, and Index of geo-accumulation) and statistical techniques such as Principal Component Analysis (PCA), the investigation aimed to evaluate contamination severity, ecological risks, and pollution sources.

Organocatalytic [4+2] Benzannulation Between 1,4-Dithiane-Based Enal and Nitroolefins to Access 2-Nitrobiaryls.

A simple method for constructing unsymmetrical 2-nitrobiaryls has been developed between substituted 1,4-dithiine-2-carbaldehyde and nitroolefins under metal-free conditions. To gain the advantage of the HOMO-raising effect of temporary substitutions on in situ generated dienamine intermediate, the present protocol established [4+2] benzannulation of 1,4-dithiane-tethered enals with nitroolefin. Further, easy unmasking of 1,4-dithiine units results in a benzannulation product like that of unsubstituted enals, which are difficult to access.

Targeting the NLRP3 inflammasome as a novel therapeutic target for osteoarthritis.

Osteoarthritis, the most common arthritic condition, is an age-related progressive disease characterized by the loss of cartilage and synovial inflammation in the knees and hips. Development of pain, stiffness, and considerably restricted mobility of the joints are responsible for the production of matrix metalloproteinases and cytokines. Although several treatments are available for the management of this disease condition, they possess limitations at different levels.