Tag: molecular docking

A computational study finds that bisphenol PH, a BPA substitute, binds estrogen receptor alpha more strongly than estradiol and disrupts ...

Plant Compounds Emerge as Potential Dual Blockers of Brain-Damaging Enzymes

A computational study identifies plant-derived compounds, notably coumarin, as promising dual inhibitors of the ROCK1 and ROCK2 enzymes that regulate ...

Chlorine Holds the Key: Click-Chemistry Triazole-Sulfonamide Hybrids Show Broad Antimicrobial Power

Chemists have synthesised a series of sulfonamide-linked 1,2,3-triazole hybrids via click chemistry, with a dichloro-substituted lead showing activity against bacteria, ...

Wild Chickpea Relatives Weaponize Fatty Acids to Confuse a Devastating Pod Borer

Researchers found that wild chickpea relatives accumulate fatty acids such as oleic acid that repel the pod borer Helicoverpa armigera ...

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 ...

Scientists Trace the Sour and Astringent Taste of Corni Fructus to Specific Acids and Tannins

An integrated analysis of 27 Corni Fructus samples from four Chinese regions identifies malic acid derivatives and galloylated tannins as ...

Gut Microbe Meets Omega-3: Two Bifidobacterium Strains Transform EPA Into Distinct Autism-Linked Metabolites

New research shows that two Bifidobacterium breve strains metabolize the omega-3 fatty acid EPA into distinct bioactive metabolites that computational ...

Quantum Chemistry Reveals Hidden Power of a Fluorinated Sulfonamide Molecule

A comprehensive DFT study of the fluorinated triazolopyrimidine sulfonamide DTPB reveals strong nonlinear optical performance, stable delocalized electronic structure, and ...

Mushroom Peptides That Make Less Salt Taste Like More, Found by Virtual Screening

Researchers identified three short peptides from beech mushrooms that enhance the perception and duration of saltiness, pointing toward tastier low-sodium ...

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 ...

Amino Acid Schiff Base Metal Complexes Show Potent Power Against Deadly Biofilms

Newly synthesized copper(II) and zinc(II) Schiff base complexes derived from L-tyrosine and indole-3-carboxaldehyde disrupt Pseudomonas aeruginosa biofilms with up to ...

Ligand Geometry Steers How Platinum Anticancer Candidates Grip DNA

A new study shows that changing how diphosphine ligands coordinate to cyclometalated platinum(II) complexes switches their DNA-binding mode from attempted ...

HIV Drug Ritonavir Found to Degrade Key Cytomegalovirus Protein and Block Viral Replication

Researchers report that the approved HIV protease inhibitor ritonavir binds the HCMV immediate-early protein IE1 and promotes its ubiquitin-proteasome-mediated degradation, ...

Plant Compound Andrograpanin Outperforms Insecticide Temephos in Mosquito Enzyme Docking Study

A molecular docking study finds that andrograpanin, a diterpenoid from Andrographis paniculata, binds mosquito acetylcholinesterase more favorably than the standard ...

Why Some Porcini Taste Better Than Others: Chemistry Cracks the Bolete Flavor Code

A new study combines mass spectrometry, infrared spectroscopy, and deep learning to identify the exact taste and aroma compounds that ...

Black Ginger Yields Two Novel Peptides That Quietly Switch Off the Skin’s Pigment Factory

Scientists have identified two novel tyrosinase-inhibiting peptides from Thai black ginger rhizome protein that competitively block the pigment enzyme and ...

African Natural Products Library Yields Two Promising COX-2 Inhibitor Candidates