Ketoprofen–thiazolidinone hybrids reduce inflammation in mouse paw edema
A study of synthesized ketoprofen–thiazolidin-4-one hybrids found that AR3 reduced mouse paw edema more consistently than ketoprofen at later time ...
Tag: molecular dynamics
Research report: Physiological and biophysical evidence associates FeRbohB with rutin-mediated responses to PEG-simulated water deficit during common buckwheat germination
A multi-method study links FeRbohB with rutin-associated responses in common buckwheat under PEG-simulated water deficit but does not establish a ...
Machine Learning-Designed Peptide CIT8 Wipes Out Carbapenem-Resistant Superbug in Minutes
A machine learning-optimized 13-residue peptide derived from frog skin rapidly kills carbapenem-resistant Acinetobacter baumannii, dismantles biofilms, and boosts meropenem's bactericidal ...
Next-Generation CRBN Modulators Show Promise Against IMiD Resistance in PROTAC Therapy
A new computational study suggests that next-generation CRBN E3 ligase modulators, particularly CC-885, may hold the key to overcoming mutation-driven ...
AI-designed proteins could unlock a new generation of sweetness
Researchers used RFdiffusion, ProteinMPNN, and molecular dynamics to design novel protein binders against the human sweet taste receptor TAS1R2, creating ...
Camel milk lactoferrin purified to high purity and shown to resist aggregation under heat
Researchers optimized a cation-exchange process that recovers camel lactoferrin at roughly 90 percent purity and mapped how the protein unfolds ...
Hidden Sugar Switch Sabotages a Key Enzyme in Attenuated MPS I
Scientists have long known that mucopolysaccharidosis type I, or MPS I, arises when a single lysosomal enzyme called α-ʟ-iduronidase (IDUA) ...
Host Gene Study Reveals Monkeypox Mechanisms and Points to Repurposed Drugs
A new computational study maps the host genes dysregulated in MPOX and identifies five repurposable drug candidates supported by docking ...
Machine Learning and Molecular Dynamics Reveal How the NMDA Receptor’s Channel Flickers Between Open and Closed
A 5.6-microsecond molecular dynamics study combined with machine learning has mapped the dynamic network of residues that control opening and ...
Magnetic 2D Material Shows Promise as Reversible Hydrogen Gas Sensor
New density functional theory calculations show that atomically thin MnBi2Te4 reversibly adsorbs hydrogen molecules while preserving its magnetism, making it ...
Shared Molecular Signatures Link Deadly Lung Disease to Aggressive Cancer
Idiopathic pulmonary arterial hypertension (IPAH) has long puzzled physicians... The methodological architecture of the study deserves closer examination, because the ...
Dense Polymer Membranes Hide Interconnected Nanopore Networks, Scientists Find
A new perspective argues that dense polymer membranes actually contain interconnected subnanometer pore networks that govern transport in reverse osmosis, ...
How Molecular Flux and Rigid β Motifs Drive Fibril Growth at Condensate Interfaces
New simulations reveal that rigid β-prone motifs and the rate of molecular delivery jointly determine whether aging condensate interfaces spread ...
Mild Silicon Catalyst Turns Classic Reaction Into Assembly Line for New Alzheimer’s Drug Candidates
Chemists have used a mild silicon catalyst to rapidly build dihydropyrimidinethione compounds that inhibit the cholinesterase enzymes implicated in Alzheimer's ...
Supercomputers Catch GPCRs in Motion, Reshaping Drug Discovery
Enhanced sampling molecular dynamics simulations are revealing the hidden intermediate states, allosteric networks, and kinetic pathways that static structures cannot ...
Clasping folds give graphene films record strength and elasticity
Researchers have created graphene films with record strength, toughness and 5 percent elastic strain by assembling folded flakes into an ...
Water molecules found to gate the door on carbon dioxide electrolysis
Operando Raman spectroscopy and molecular dynamics reveal that ordered interfacial water layers actively control CO2 reduction selectivity at industrial current ...
Scientists Decode How pH Flips Peptide Shapes Using Mechanical Forces and Molecular Dynamics
Researchers have extended a mechanical-forces calculation method to predict how changing pH reshapes a beta-hairpin peptide by remodeling its network ...
Green Solvents Unlock Safer Ginkgo Extracts by Separating Toxins from Healing Compounds
Researchers used computationally screened deep eutectic solvents to recover ginkgo flavonoids while removing allergenic ginkgolic acids with high selectivity.
Hidden lithium clusters revealed inside battery electrolytes
Machine-learning simulations validated by solid-state NMR spectroscopy reveal that lithium ions form anion-free multi-ion clusters in battery electrolytes, and that ...
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