Ancient Indian Tree Leaves Show Drug-Like Power Against Inflammation and Infection
A new integrated laboratory and computational study confirms that the flavonoid-rich leaves of Bauhinia variegata, long used by tribal healers ...
Tag: drug discovery
Scientists Find New Chemical Leads That Disarm a Deadly Hospital Superbug
Researchers combined virtual screening, mutational analysis, molecular dynamics simulations, and antimicrobial testing to identify two promising small-molecule inhibitors of the ...
Plant Compound Hecogenin Emerges as Top Computational Candidate Against Epstein–Barr Virus
A computational screen of 1,000 plant compounds identifies the steroidal saponin hecogenin as a leading multitarget inhibitor candidate against Epstein–Barr ...
Green Microwave Chemistry Yields Promising New Antitubercular Compounds
Indian chemists have used a green microwave-assisted one-pot reaction to synthesize fused pyrano-thiazole derivatives, one of which shows potent antitubercular ...
Chemists Swap Oxygen for Sulfur in Four-Membered Rings in a Single Step
Researchers report a one-step skeletal editing reaction that converts readily available oxetanes into thietanes using thiourea, enabling direct oxygen-to-sulfur atom ...
Benford’s Law Powers New Tool to Catch Flawed Scientific Datasets
Researchers at the University of Vienna have developed a Bayesian method based on Benford's Law that automatically detects hidden anomalies ...
Bee Venom Enzyme Shows Potent Activity Against Leishmania Parasites in Lab Tests
A new in vitro study reports that purified honey bee venom phospholipase A2 inhibits Leishmania major parasites at concentrations significantly ...
AI Can Predict Protein Structures Brilliantly, But a New Review Asks Whether Biology Can Trust It
A systematic review of 38 studies finds that protein language models excel on benchmarks but largely lack experimental validation, prompting ...
African Plant Compounds Emerge as Digital Leads Against River Blindness Parasite
Virtual screening of a Central African natural-product library has identified homoisoflavanone and related compounds as stable computational inhibitors of the ...
Butterfly-Shaped Coumarin Molecules Show Promise as Dual Alzheimer’s Enzyme Blockers
New halogenated bis-coumarin compounds inhibit both acetylcholinesterase and monoamine oxidase-B at micromolar concentrations, offering a dual-target template for Alzheimer's drug ...
Star Chemist John Bower Takes Up Multimillion-Pound Chair at Bath to Boost Drug Discovery
The University of Bath has appointed Professor John Bower, formerly Regius Professor of Chemistry at Liverpool, as the new Raymond ...
Purine Scaffold Powers a New Generation of Drug Candidates Across Cancer and Infectious Disease
A comprehensive review maps how strategic chemical modifications to the purine scaffold yield potent drug candidates against cancer, malaria, drug-resistant ...
New Drug Candidates Starve Cryptosporidium Parasites by Blocking Their Energy Supply
Researchers engineered 1,440 derivatives of an anti-Cryptosporidium compound and identified two potent lactate dehydrogenase inhibitors that clear the parasite in ...
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 ...
Deep Learning Reads Molecular Dynamics to Decode Protein Allostery
A new graph neural network framework called AlloPool distills molecular dynamics simulations into minimal, time-resolved interaction networks that reveal how ...
AI Chemists Learn Where to Break Molecules: Active Learning Steers Drug Discovery Reactions
Researchers at ETH Zurich and Roche have combined active learning with geometric and self-supervised deep learning to predict C–H borylation ...
Proteomics and machine learning expose hidden toxicity in protein degrader drugs
High-throughput proteomics and machine learning revealed that cereblon-recruiting androgen receptor degraders inhibit mitochondrial complex I, and guided linker modifications that ...
Flawed Benchmarks Hid AI Success in Gene Perturbation Prediction
A new calibration framework shows that common benchmarking metrics masked real perturbation-specific signal, and that deep learning models can outperform ...
Ohio State Chemist David Nagib Wins 2026 Blavatnik National Award for Radical Drug Discovery
Ohio State chemist David Nagib has been named a 2026 Blavatnik National Awards laureate for pioneering radical and carbene chemistry ...
Chemists Unlock a Modular Route to Ketone-Mimicking Oxetanes for Drug Design
Chemists at the Max-Planck-Institut für Kohlenforschung have developed a two-step, nickel-catalysed method that builds 3,3-diaryloxetanes, valuable ketone bioisosteres for drug ...
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