AIMC Topic: Cyclooxygenase 2
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Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints.
Molecular diversity
Jan 10, 2024
Cyclooxygenase-2 (COX-2) inhibitors are nonsteroidal anti-inflammatory drugs that treat inflammation, pain and fever. This study determined the interaction mechanisms of COX-2 inhibitors and the molecular properties needed to design new drug candidat...
Virtual screening and invitro evaluation of cyclooxygenase inhibitors from using the machine learning tool.
Journal of biomolecular structure & dynamics
Oct 30, 2023
has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis an...
Specialized oxygenated heterocyclics from Villorita cyprinoides with cyclooxygenase-2 and 5-lipoxygenase inhibitory properties.
Food research international (Ottawa, Ont.)
Dec 28, 2017
Villorita cyprinoides is traditional seafood in the coastal regions of Arabian Sea. Bioactivity-guided purification of ethyl acetate:methanol extract of V. cyprinoides resulted in the identification of two O-spirocyclic ether derivatives (1-2) along ...
Candida albicans-derived mannoproteins activate NF-κB in reporter cells expressing TLR4, MD2 and CD14.
PloS one
Dec 27, 2017
The ability of soluble C. albicans 20A (serotype A) mannoprotein (CMP) to serve as a ligand for toll-like receptor 4 (TLR4) and its co-receptors was examined using commercially available and stably-transfected HEK293 cells that express human TLR4, MD...
Achyranthes bidentate saponins protect rat articular chondrocytes against interleukin-1β-induced inflammation and apoptosis in vitro.
The Kaohsiung journal of medical sciences
Dec 30, 2016
Achyranthes bidentate Blume (Niuxi) is often employed for treatment of arthritis in Traditional Chinese Medicine and possesses anti-inflammatory properties. Phytochemical and pharmacological studies proved the oleanane-type saponins to be the main bi...
Caspase 3
Anti-Inflammatory Agents, Non-Steroidal
Plant Roots
Interleukin-1beta
Primary Cell Culture
Proliferating Cell Nuclear Antigen
Animals
NF-kappa B
Achyranthes
Inflammation
Male
Matrix Metalloproteinase 9
Cyclooxygenase 2
bcl-Associated Death Protein
Plant Extracts
bcl-2-Associated X Protein
Cartilage, Articular
Signal Transduction
bcl-X Protein
Rats
Chondrocytes
Matrix Metalloproteinase 3
Rats, Sprague-Dawley
Apoptosis
Saponins
Tumor Suppressor Protein p53
Gene Expression Regulation
The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-receptor interactions.
Journal of molecular graphics & modelling
Jun 19, 2015
Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functio...
Catalytic Domain
Arachidonate 5-Lipoxygenase
Cyclooxygenase 2
Lipoxygenase Inhibitors
Ligands
Cyclooxygenase 2 Inhibitors
Datasets as Topic
Substrate Specificity
Humans
Neural Networks, Computer
Algorithms
Molecular Docking Simulation
Protein Binding
Structure-Activity Relationship
Molecular Structure
Quantum Theory
Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations.
Journal of chemical theory and computation
May 13, 2025
Accurately modeling enzyme reactions through direct machine learning/molecular mechanics simulations remains challenging in describing the electrostatic coupling between the QM and MM subsystems. In this work, we proposed a reweighting ME (mechanic e...
COX-2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning-Based Virtual Screening Workflow.
Journal of computational chemistry
Jan 15, 2025
Cyclooxygenase-2 (COX-2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), wh...
[Mechanism of Musk and Borneol on Inflammatory of Cerebral Ischemia and Reperfusion Injury at Different Time Points of Acute Phase in Rats].
Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials
Oct 1, 2015
OBJECTIVE: To investigate the mechanism of Musk and Borneol on cerebral ischemia and reperfusion injury at different time points of acute phase in rats.
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