Mitigating Antimicrobial Resistance through Strategic Design of Multimodal Antibacterial Agents Based on 1,2,3-Triazole with Click Chemistry.

Drug-resistant bacterial infections impose a major threat to human health, as current antibiotic treatments are becoming increasingly ineffective. Priority has been given to the development of alternative medications to curb the development of resistance or agents that can work on the resistance strains. Among various promising approaches, 1,2,3-triazole-based molecular hybrids have emerged as excellent candidates owing to their ease of synthesis, high structural diversity, functional tunability, and biocompatibility.

Unveiling the Functional Efficacy: A Guanidine-Based Organic Framework for Adsorption of Iodine, Organic Dyes, and Fabrication of a Heterogeneous Catalyst for Benzene Hydroxylation.

Heteroatom-rich ionic porous organic polymers have emerged as fascinating materials for diverse applications. In the search for a single platform capable of performing multiple functions, we explored a guanidinium-based ionic porous organic polymer as a dynamic platform for adsorption of multiple toxic contaminants, metal ion impregnation, high-temperature carbonization, and consequent application in heterogeneous catalysis. The material showed a significant iodine uptake capacity of 3.

Electronic and magnetic ground state of 4double perovskite ruthenates ALaRuO(A = Ca, Sr, Ba).

4transition metal oxide offers an intriguing puzzle for its electronic and magnetic ground state. They are in the crossover regime of strong spin-orbit interaction (SOI) and electron-electron correlation () with quenched orbital angular momentum. Our work unravels the electronic and magnetic ground state of the less investigated 4double perovskite ruthenates ALaRuO(A = Ca, Ba).

Hydroxy-terminated tunable triazole scaffolds for selective and discriminative lead (II)/silver (I) detection and their removal, and protein interaction profiling.

Lead (II) and silver (I) contamination pose serious risks to environmental and human health, requiring efficient detection and remediation strategies. Herein, a functionally tunable molecule with four hydroxy groups and two triazole moieties is introduced. The incorporation of a dansyl fluorophore enabled selective detection, with limits of detection of 38.

Rationally Designed Functionalized Phytochemical-Conjugated Fullerene Quantum Dots Inhibiting Viral Chaperone Activity and RNA-Dependent RNA Polymerase in Nipah Virus.

Nipah virus (NiV) causes a staggering 40%-70% mortality in humans. Studies focusing on inhibiting NiV entry or replication have yielded modest results. The purpose of this study was to identify safe and effective drugs for treating NiV disease by screening multipotent repurposable drugs/ligands through target-based drug screening and then translating the top-performing ligands into multifunctional antiviral nanomedicines using rational molecular engineering.

A cancer-associated TP53 synonymous mutation induces synthesis of the p53 isoform p53/47.

Background: Synonymous mutations (SMs) change the mRNA nucleotide sequences without altering the corresponding amino acid sequence and are usually overlooked due to their perceived lack of influence on protein function. However, emerging reports suggest that SMs play a significant role in disease development and progression.

Methods: Whole exome sequencing, RNA-sequencing, and droplet digital PCR were performed to identify the SMs from the malignant glioma patients.

Chemoproteomics in Live Bacteria Identifies Covalent Interactome of Epigallocatechin-3-Gallate (EGCG) Underlying Its Multimodal Antibacterial Mechanism.

Epigallocatechin-3-gallate (EGCG), the most bioactive catechin of green tea, exhibits remarkable antibacterial activity against a wide range of bacteria, including multidrug-resistant strains. However, its precise molecular targets and mechanisms of action remain poorly understood. Herein, we have designed YnEGCG, a clickable and cell-permeable activity-based probe of EGCG, to comprehensively investigate its molecular targets through chemoproteomics.

Design, development, and evaluation of a novel shoulder phantom testbed for analyzing interaction forces and reachability of wearable exoskeletons.

The human need for rehabilitation, assistance, and augmentation has led to the development and use of wearable exoskeletons. Upper limb exoskeletons under research and development are tested on human volunteers to gauge performance and usability. Direct testing can often cause straining of the joints, especially the shoulder joint, which is the most important and flexible joint in the upper extremity of the human body.

Design and Synthesis of Ibuprofen-Based Self-Deliverable Hybrid Gel Systems: Stabilization of Silver Nanoparticles, Antibacterial and Self-Healing Properties.

The reported molecule gel-forming component ,,-tris(4-aminophenyl)benzene-1,3,5-tricarboxamide () has been synthesized and characterized using various spectroscopic tools and techniques. The hybrid gel systems were fabricated using with and , which act as silver nanoparticle synthesis and stabilization templates. All gels were fabricated using the minimum critical gelation (MGC) method, and the interactions among the gelator components forming hybrid gel matrices were examined by using FT-IR and PXRD spectroscopy.

-Cymene-Ru(II)-organometallic conjugates based on 'V-shaped' 4-amino-1,8-naphthalimide Tröger's base scaffolds: synthesis, photophysics, bioimaging, and BSA/HSA binding studies.

Three new -cymene-Ru(II) organometallic conjugates (TB-Ru-1, TB-Ru-2, and TB-Ru-3) have been synthesised in good yield metal-ligand coordination chemistry using three different freshly prepared fluorescent 4-amino-1,8-naphthalimide Tröger's base (TBNap) scaffolds (TBNap-1, TBNap-2, and TBNap-3). Standard spectroscopic techniques characterised the newly designed conjugates, and their molecular structures were obtained through computational optimisations. The photophysical studies of conjugates showed characteristic UV-visible absorption and fluorescence emission peaks.

3D-printed TPMS-structured hybrid PLA/MgTiO scaffolds: Synergizing bioactivity and antibacterial performance for bone regeneration.

Bone repair and tissue engineering require biomaterials that offer both mechanical stability and biocompatibility. Titanium is renowned for its mechanical durability but has limited bioactivity, whereas magnesium offers high bioactivity but degrades too quickly. This study develops a novel hybrid scaffold using fused filament fabrication (FFF) to combine polylactic acid (PLA) with magnesium titanate (MgTiO).

Effect of the background flow on motility-induced phase separation.

We simulate active Brownian particles (ABPs) with soft-repulsive interactions subjected to a four-roll-mill flow. In the absence of flow, this system exhibits motility-induced phase separation (MIPS). To investigate the interplay between MIPS and flow-induced mixing, we introduce dimensionless parameters: a scaled time, , and a scaled speed, , characterizing the ratio of ABP to fluid time and speed scales, respectively.

Regulation of immune cell metabolism by therapeutic normal IgG intravenous immunoglobulin.

Background: Immune cell metabolism and metabolic end products influence the nature and magnitude of immune responses. Various autoimmune and inflammatory diseases are associated with dysregulated cellular metabolism. Intravenous immunoglobulin (IVIG), a therapeutic pooled normal IgG, is extensively used for the immunotherapy of a wide range of autoimmune and inflammatory diseases.

Cyclodextrin-Assisted l-Cysteine-Capped Copper Nanoclusters: Rapid Synthesis, Enhanced Photoluminescence, and Small Molecule Interactions in Complex Biological Matrices.

The rapid synthesis of stable copper nanoclusters has long been challenging. To address this, here we report the synthesis of cysteine-capped copper nanoclusters (Cys-Cu NCs) in just 30 min under ambient aqueous conditions. The incorporation of γ-cyclodextrin (γ-CD) enhanced the stability and immediately amplified the photoluminescence of the nanoclusters by triggering aggregation-induced emission (AIE), increasing their quantum yield from 0.

Hybrid dansyl-triazine based mono and bidentate ligands for the selective sensing of fluoride anion through fluorescence enhancement.

The design and synthetic strategy of hybrid mono and bidentate dansyl-triazine ligands (DTM and DTD) for selective sensing of fluoride anion are reported. The synthesised compounds were characterised using spectroscopic techniques such as H NMR, LC-MS, IR, UV-vis absorption and emission and corroborated with theoretical methods. Studies showed that the bidendate ligand (DTD) exhibits intra-molecular charge transfer (ICT) from the donor dansyl fluorophore (HOMO) to the triazine acceptor (LUMO).

Hybrid Cyclopeptide-Based Chemical Models for Allosteric Disulfide and Amyloid Self-Assembly.

We present here a series of isomeric disulfide-based hybrid cyclic peptides with different ring sizes. The water soluble pseudopeptidic macrocycles display a high intrinsic tendency to self-assemble. Microscopic investigations revealed amyloid like fibrillar morphology with autofluorescence.

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials.

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks, such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of the DeePMD-kit exemplified these limitations.

synthesis of bimetallic chalcogenides with highly conductive carbon nanotubes for efficient symmetric hybrid supercapacitors.

Achieving high energy density and long cycle stability in energy storage devices necessitates excellent electrochemical performance, which often relies on the innovative structural design of the materials under investigation. Therefore, hybrid supercapacitors are crucial in the realm of energy storage devices. The elevated energy and power densities, combined with various energy storage mechanisms, significantly improve electrochemical performance.

Breakdown of the Stokes-Einstein relation in Stillinger-Weber silicon.

We investigate the dynamical properties of liquid and supercooled liquid silicon, modeled using the Stillinger-Weber potential, to examine the validity of the Stokes-Einstein (SE) relation. Toward this end, we examine the relationship among various dynamical quantities, including (i) the macroscopic transport coefficients-self-diffusion coefficient D and viscosity η, (ii) relaxation time τα, and (iii) lengthscale dependent relaxation times τα(q) over a broad range of temperature T, pressure P, and density ρ covering both equilibrium and metastable liquid state points in the phase diagram. Our study shows a weak breakdown in the SE relation involving D and η, and the loci of the breakdown of the SE relation (SEB) are found in the high T liquid phase.

Climate warming modifies hydrological responses in the southern Western Ghats and the western coastal plains (India): Insights from CMIP6-VIC simulations.

Recent changes in global precipitation patterns have led to unparalleled floods, landslides, and droughts, significantly impacting lives, infrastructure, and the environment. Understanding regional-scale climate change impacts on hydrological responses has attracted researchers, primarily using climate projections from the Coupled Model Intercomparison Project Phase 6 (CMIP6). This study focuses on the southern Western Ghats (SWG) and western coastal plains (WCP) of the Indian subcontinent to assess climate change impacts on regional hydrology.

Simple toroids to multi-torus structures from self-assembling peptides.

Urea-cored pseudopeptides exhibit remarkable self-assembly to varying morphologies. Concentration-dependent studies revealed a series of morphological transformations from vesicles to toroids, and honeycomb-like architectures. The morphology dependent autofluorescence is another noteworthy observation.

evidence of monkeypox F14 as a ligand for the human TLR1/2 dimer.

Recent emergence of zoonotic monkeypox virus (Mpox) in human has triggered the virologists to develop plausible preventive measures. Hitherto, our understanding on the mechanism of immunopathogenesis of Mpox infection is elusive. However, available experimental evidences suggest induction of inflammation as the main cause of pathogenesis.

Triazine-Containing Pyridinium Organic Polymer Based on 4-Amino-1,8-naphthalimide Tröger's Base for Selective Fluorescent Sensing of Organoarsenic Feed Additives in Water.

A new triazine containing pyridinium organic polymer () based on 4-amino-1,8-naphthalimide Tröger's base is developed and employed as a fluorescent chemosensor for selective sensing of organoarsenic feed additives in water. was readily synthesized by reacting "V-shaped" bis-[-(4-pyridyl)methyl)]-9,18-methano-1,8-naphthalimide-[][1,5]diazocine with cyanuric chloride in DMF at 100 °C for 3 days. exhibited a strong fluorescence emission in water and displayed selective, reversible fluorescence sensing responses for the roxarsone feed additive at the nanomolar (19 nM) level of sensitivity.

On the feasibility of an online brain-computer interface-based neurofeedback game for enhancing attention and working memory in stroke and mild cognitive impairment patients.

. Neurofeedback training (NFT) using Electroencephalogram-based Brain Computer Interface (EEG-BCI) is an emerging therapeutic tool for enhancing cognition..

Development of Oleylamine-Directed Nano-OZIF-67 Induced Microporous Carbon Nanofiber Conjugated with Tiny Fibrous PEDOT Polymer for Hybrid-Capacitor Electrodes.

Making nanostructured metal oxides intertwined with graphitic carbon materials is critically important to construct hybrid supercapacitors with high-performance, cost-affordable, and free-standing 1D hybrid electrode material and is of foremost importance to responding positively to the impending energy crisis. Fine-tuned nano-sized ZIF-67 particles of 5 - 25 nm width (OZIF-67) are achieved using oleylamine-involved synthesis and are seeded into fibrous poly-PAN-PVP. Porous N-doped carbon nanofibers impregnated with OZIF-67-derived CoO (oz-CoO-PNCNF) are obtained by calcining the electrospun polymer.