Tag: molecular docking

New research reveals that milk proteins and coffee components form friction-increasing aggregates while fat globules break them apart, explaining why ...

Massive Genetic Databases Reveal Seven New Drug Targets for Early Menopause

An integrated analysis of proteomic data from nearly 90,000 people, single-cell sequencing and molecular docking has identified seven high-confidence drug ...

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 ...

Tree Seed Compound Karanjin Pushes Cancer Cells Into Oxidative Overload and Self-Destruction

A new study shows that the Pongamia pinnata-derived flavonoid karanjin selectively kills breast, lung, and colorectal cancer cells by inducing ...

Traditional Cough Remedy Decoded: How Zhike Pipa Granules Fight Bronchitis at the Molecular Level

Researchers combined mouse experiments, network pharmacology, and molecular docking to show that the traditional Chinese medicine Zhike Pipa Granules relieve ...

Ancient Seed Oil Trapped in Nanoparticles Wipes Out Two Deadly Superbugs

Researchers have encapsulated antibacterial ajwain essential oil in chitosan nanoparticles embedded in a hydrogel that completely inhibits Staphylococcus aureus and ...

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 ...

Sweetpotato Leaves Revealed as Potent Fat-Blocking Compounds Vary by Variety

A survey of 22 Chinese sweetpotato cultivars shows that resin glycosides in the crop's discarded leaves and stems vary dramatically ...

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 ...

Zinc Complexes Emerge as Safer Rivals to Platinum Cancer Drugs, Landmark Review Finds

A systematic review of 66 zinc(II) Schiff base complexes shows that octahedral geometry and red-shifted imine infrared signatures predict potent, ...

Machine Learning Hunt Uncovers Three Molecular Culprits Behind Toxic Herb Kidney Disease

A combined network toxicology, machine learning, and experimental study has identified FABP3, PDE4B, and SLC1A3 as core candidate targets underlying ...

Scientists Discover an Umami Peptide from Sea Cucumber That Also Fights Inflammation in Cells

Researchers used flavoromics, bioinformatics, molecular simulation, and cell assays to identify a sea cucumber peptide, FDRGF, that delivers strong umami ...

Computational Study Flags Benzimidazole Compounds That May Fight Inflammation and Allergy at Once

A computational study of eleven novel benzimidazole derivatives identified three compounds, SP2, SP8, and SP11, that outperform ibuprofen and astemizole ...

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 ...

Common Sugar Molecule Uridine Shows Promise Against Deadly Lung Scarring

A new multiomics and machine learning study suggests the natural nucleoside uridine may ease pulmonary fibrosis by directly engaging MMP7 ...

Pineapple Enzyme Unlocks Molecular Secrets of Meat Tenderization

A new study combines experiments and molecular simulations to reveal how bromelain from pineapple restructures beef myofibrillar proteins, with an ...

Red Pepper Plant Compounds Show Promise Against Cavity-Causing Microbes

Researchers at Universitas Padjadjaran report that two secondary metabolites from Piper crocatum inhibit the growth and biofilm formation of Streptococcus ...

Omics Sweep of Cat Parasite Surfaces Repurposing Targets for a Drug-Resistant Disease

An integrative omics study of Tritrichomonas foetus has identified hundreds of drug-target candidates, most of which belong to protein families ...

Root Compounds From a Traditional Indian Climber Show Predicted Binding to a Key Fat-Digesting Enzyme