African Natural Products Library Yields Two Promising COX-2 Inhibitor Candidates
Computational screening of the Pan-African Natural Products Library identified two compounds, 152CSB2 and Thix6g, as promising selective COX-2 inhibitors with ...
Tag: ADMET
Natural Alkaloids Show Promise as Disruptors of Bacterial Quorum Sensing
A computational study finds that the natural alkaloids lanoginosine and liriodenine bind strongly and stably to the AgrA LytTR domain ...
Virtual Lab Hunts New Anti-Sickling Drug Candidates for Sickle Cell Disease
Indian researchers used bioisosteric design, docking, ADMET screening, molecular dynamics and DFT calculations to identify two hybrid molecules that bind ...
Milkweed Sap Yields Anti-Inflammatory Molecules That Dock onto Key Enzymes
Chemical profiling and molecular docking of Calotropis gigantea latex sap reveal that abundant phytocompounds such as phytol and diisobutyl phthalate ...
Scientists Redesign Naproxen in Silico to Beat Its Own Side Effects
A new computational study redesigns naproxen with amide-linked derivatives that bind COX-2 more tightly than the parent drug while predicting ...
Mulberry Compounds Outdock a Clinical Cancer Drug in CDK1 Simulation Study
A computational study finds that mulberry phytochemicals mulberrofuran L and X bind the cancer-critical CDK1 protein more stably than the ...
Human Organs on Chips Recreate Body’s Niches to Predict Drug Safety
A Stanford-led review in Nature Biomedical Engineering maps how multi-organ tissue chips that preserve each organ's native niche could transform ...
Isoniazid Reborn: Computational Design Yields a Schiff Base Lead That Outperforms a First-Line TB Drug
A virtual library of 30 isoniazid-based Schiff base derivatives was computationally screened, and the top-ranked compound SLB-5 was synthesized and ...
Ancient Chinese Medicine Compounds Turned Into Next-Generation Antibiotic Candidates by AI
Researchers used machine learning, docking, and molecular dynamics to transform Traditional Chinese Medicine compounds into optimized computational leads against E. ...
AI Designs Novel mTOR Inhibitors That Outperform a Leading Cancer Drug in Silico
Researchers used a recurrent neural network fine-tuned on 5,178 validated mTOR inhibitors to generate 200 novel molecules, four of which ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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