Cell assays and molecular modeling assess 1,2,3-thiadiazole derivatives against cancer cell lines
A cell-based and computational study found compound 5g had the highest measured cytotoxic activity in most tested cancer cell lines ...
Tag: molecular docking
Quercetin showed in vitro promise as a carbapenem adjuvant against a carbapenem-resistant Klebsiella pneumoniae isolate
Quercetin enhanced carbapenem activity against one carbapenem-resistant Klebsiella pneumoniae isolate in laboratory assays, while direct β-lactamase inhibition was not assessed.
Conserved β-tubulin as a target of ivermectin in plant-parasitic nematodes: molecular modelling and experimental protection of potato
A study combining sequence analysis, molecular simulations and potato experiments found predicted ivermectin binding to conserved nematode β-tubulin and reduced ...
Amomum tsao-ko study maps 183 alkaloids and candidate molecular targets
A multi-omics study identified 183 alkaloids in Amomum tsao-ko fruits and generated predictions about candidate genes, signaling pathways, and protein ...
Computational study prioritizes two benzohydrazide derivatives for EGFR testing
A computational and synthesis study prioritized benzohydrazide compounds 3d and 3f for experimental EGFR testing, while the lack of biological ...
Alkaloids from Erythrina crista-galli flowers inhibit acetylcholinesterase
Four alkaloids isolated from Erythrina crista-galli flowers inhibited acetylcholinesterase in vitro, with cristamidine showing the strongest activity and stable modelled ...
Ultrasound speeds synthesis of theophylline hybrids with antibacterial activity
An ultrasound-assisted click reaction generated ten theophylline–triazole acetamide hybrids in 55 minutes, with four halogenated compounds showing the strongest activity ...
Pathogenic ABCC8 variants mostly preserve gliclazide binding, simulations show
Computational simulations found that pathogenic ABCC8 variants generally preserved gliclazide binding, while producing variant-specific changes in structural stability and predicted ...
Integrated computational screening and biochemical validation identify natural small molecules targeting Aβ aggregation and dissociation
A computational screen followed by cell-free Aβ42 assays identified four Jowiseungchungtang-derived small molecules that inhibited aggregation, with two also reducing ...
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 ...
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 ...
Sea anemone bacterium shows multi-target activity in vitro
Genome analysis and laboratory assays found antioxidant, anti-inflammatory, antidiabetic and antiproliferative activity in a Brevibacterium sanguinis strain isolated from a ...
Plant Extract Shows Dual Potential Against Skin-Aging Enzymes
An Ardisia elliptica leaf extract inhibited collagenase and elastase in laboratory assays, while molecular docking highlighted fatty acids and phenolics ...
Novel Ginseng-Derived Compound Shields the Liver From Acetaminophen Overdose by Damping HIF1α-Driven Glycolysis
A newly synthesized ginsenoside-lipoic acid hybrid called OCLA protected mice from acetaminophen-induced liver injury by directly targeting HIF1α and suppressing ...
Salmonella Response Regulator NarL Found to Control Key DNA Repair Gene
New research shows that the NarL protein binds directly to the promoter of the DNA repair gene ogt in Salmonella ...
New Tryptophan-Based Antioxidant Molecules Outperform Vitamin E Standard in Lab Tests
Chemists have created twenty pyrrole-based hydrazide-hydrazone antioxidants, with a tryptophan-derived lead compound outperforming Trolox in radical-scavenging assays and showing potential ...
Walnut Compound Juglone Blocks Key Drug-Metabolizing Enzyme CYP2C9 in Lab Study
In vitro experiments show juglone, a naphthoquinone from walnut green husks, potently and competitively inhibits the human drug-metabolizing enzyme CYP2C9, ...
Fungal wilt pathogen’s epigenetic toolkit mapped in first genome-wide HDAC survey
A genome-wide study has identified 11 histone deacetylase genes in Fusarium oxysporum, revealing how the devastating wilt pathogen uses epigenetic ...
Plant Compound Targets Alzheimer’s Inflammation and Oxidative Stress
A new study reveals how asiatic acid from Centella asiatica targets key inflammatory and oxidative stress pathways to protect neurons ...
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 ...
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