Computational study ranks Andrographis diterpenoids at the PCSK9–LDLR interface
A computational study of six Andrographis paniculata diterpenoids found that andrograpanin, though not the top docking scorer, engaged the broadest ...
Tag: computational drug discovery
Medicinal Plant Compounds Show Predicted Activity Against Colorectal Cancer Targets
A computational study predicts that Warburgia ugandensis phytochemicals, led by quercetin, kaempferol and bemadienolide, may bind key colorectal cancer signaling ...
Computational Pipeline Flags New EthR Inhibitor Candidates Against Tuberculosis
An entirely computational study reports designed 2-(3-methoxyphenoxy)-N-methylacetamide analogs that bind the tuberculosis regulator EthR more tightly than a reference inhibitor ...
Kenyan plant extracts show anti-HSV-1 activity in lab cells
Crude extracts of the Kenyan plant Croton kinondoensis inhibited HSV-1 in Vero E6 cells, with computational screening pointing to candidate ...
Research report: Modulation of anti-tuberculosis drug-induced liver injury by gut microbiota metabolites: Insights from network pharmacology
A network-pharmacology study identifies candidate gut microbial metabolites and six core targets that may help explain immune-metabolic pathways associated with ...
Computational screen identifies naringenin as a CXCR4-binding candidate
A multi-method computational screen identified naringenin as the strongest candidate for binding the human CXCR4 receptor, although laboratory and animal ...
Computational study prioritizes mangrove phytochemicals against lung cancer proteins
An in silico study of 14 mangrove phytochemicals prioritized cyclohexane-1,2,3,4,5,6-hexaol for further laboratory testing against the lung-cancer-associated proteins Keap1 and ...
SADRP: A structurally aware multi-modal framework for drug response prediction
SADRP combines drug topology, chemical-bond information, gene expression and DNA methylation to predict drug sensitivity across cancer cell lines.
Alzheimer’s Drug Failure Gets a Second Life: Failed Simufilam Scaffold Reborn as PTP1B Inhibitor
Researchers redesigned 52 derivatives of the failed Alzheimer's drug simufilam to target PTP1B, a key enzyme in neuroinflammation, with lead ...
Computational Screening Points to Two Quinoline Candidates Against Tuberculosis and Resistant Infections
Computational screening of four halogenated quinoline derivatives identifies QNL1 and QNL3 as promising oral drug candidates against tuberculosis, E. coli, ...
-
Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
-
University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
-
Bee body mass, pathogens and local climate influence heat tolerance
-
Researchers record first-ever images and data of a shark experiencing a boat strike
-
Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
Embark on a thrilling journey of discovery with Scienmag.com—your ultimate source for cutting-edge breakthroughs. Immerse yourself in a world where curiosity knows no limits and tomorrow’s possibilities become today’s reality!