AIMC Topic: Enzyme Inhibitors

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Selected essential oils inhibit key physiological enzymes and possess intracellular and extracellular antimelanogenic properties in vitro.

Journal of food and drug analysis Apr 20, 2017
Essential oils (EOs) extracted from six medicinal herbs and food plants [Cinnamomum zeylanicum (CZ), Psiadia arguta (PA), Psiadia terebinthina (PT), Citrus grandis (CGp), Citrus hystrix (CH), and Citrus reticulata (CR)] were studied for any inhibitor...
Biosynthetic Pathways Matrix Metalloproteinase Inhibitors Melanoma, Experimental Kinetics Collagenases Plants, Medicinal Melanins Gene Expression Regulation, Enzymologic Cholinesterase Inhibitors Enzyme Inhibitors Humans Animals Oils, Volatile Mice Plant Extracts Hypoglycemic Agents
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Classification of sphingosine kinase inhibitors using counter propagation artificial neural networks: A systematic route for designing selective SphK inhibitors.

SAR and QSAR in environmental research Jan 25, 2017
Accurate and robust classification models for describing and predicting the activity of 330 chemicals that are sphingosine kinase 1 (SphK1) and/or sphingosine kinase 2 (SphK2) inhibitors were derived. The classification models developed in this work ...
Chemistry, Pharmaceutical Computer Simulation Phosphotransferases (Alcohol Group Acceptor) Neural Networks, Computer ROC Curve Drug Discovery Algorithms Enzyme Inhibitors
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Dysfunction of endothelial progenitor cells in hyperlipidemic rats involves the increase of NADPH oxidase derived reactive oxygen species production.

Canadian journal of physiology and pharmacology Oct 20, 2016
NADPH oxidase (NOX) is a major source of reactive oxygen species (ROS) in the body and it plays a key role in mediation of oxidative injury in the cardiovascular system. The purposes of this study are to evaluate the status of NOX in endothelial prog...
Phenotype Animals Male Rats Lipoproteins, LDL Endothelial Progenitor Cells NADPH Oxidases Hyperlipidemias Rats, Sprague-Dawley Enzyme Inhibitors Reactive Oxygen Species
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Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors.

Molecular informatics Jan 15, 2016
Inhibition of the neuraminidase is one of the most promising strategies for preventing influenza virus spreading. 479 neuraminidase inhibitors are collected for dataset 1 and 208 neuraminidase inhibitors for A/P/8/34 are collected for dataset 2. Usin...
Support Vector Machine Neuraminidase Enzyme Inhibitors Influenza A Virus, H1N1 Subtype Computer Simulation Antiviral Agents Quantitative Structure-Activity Relationship
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Antileishmanial activity of novel indolyl-coumarin hybrids: Design, synthesis, biological evaluation, molecular docking study and in silico ADME prediction.

Bioorganic & medicinal chemistry letters Dec 24, 2015
In present work we have designed and synthesized total twelve novel 3-(3-(1H-indol-3-yl)-3-phenylpropanoyl)-4-hydroxy-2H-chromen-2-one derivatives 13(a-l) using Ho(3+) doped CoFe2O4 nanoparticles as catalyst and evaluated for their potential antileis...
HeLa Cells Inhibitory Concentration 50 Enzyme Inhibitors Coumarins Binding Sites Antiprotozoal Agents Protozoan Proteins Antioxidants Cell Survival Structure-Activity Relationship Humans Molecular Docking Simulation Drug Design Leishmania Oxidoreductases Protein Structure, Tertiary
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Discovery of Influenza A virus neuraminidase inhibitors using support vector machine and Naïve Bayesian models.

Molecular diversity Dec 21, 2015
Neuraminidase (NA) is a critical enzyme in the life cycle of influenza virus, which is known as a successful paradigm in the design of anti-influenza agents. However, to date there are no classification models for the virtual screening of NA inhibito...
Bayes Theorem Neuraminidase Enzyme Inhibitors Influenza A Virus, H1N1 Subtype Drug Discovery Computational Biology Support Vector Machine Influenza A Virus, H3N2 Subtype
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PENG: a neural gas-based approach for pharmacophore elucidation. method design, validation, and virtual screening for novel ligands of LTA4H.

Journal of chemical information and modeling Feb 9, 2015
The pharmacophore concept is commonly employed in virtual screening for hit identification. A pharmacophore is generally defined as the three-dimensional arrangement of the structural and physicochemical features of a compound responsible for its aff...
Benchmarking Ligands High-Throughput Screening Assays Thermodynamics Epoxide Hydrolases Enzyme Inhibitors Crystallography, X-Ray Protein Binding Aminopeptidases Models, Molecular Algorithms Prospective Studies Reproducibility of Results Humans Neural Networks, Computer
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Citations alone were enough to predict favorable conclusions in reviews of neuraminidase inhibitors.

Journal of clinical epidemiology Oct 22, 2014
OBJECTIVES: To examine the use of supervised machine learning to identify biases in evidence selection and determine if citation information can predict favorable conclusions in reviews about neuraminidase inhibitors.
Publications Influenza, Human Selection Bias Neuraminidase Research Design Humans Enzyme Inhibitors Review Literature as Topic Artificial Intelligence
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Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics.

Computational biology and chemistry Oct 1, 2025
Schistosomiasis, caused by Schistosoma mansoni, remains a significant public health burden, particularly in endemic regions with limited access to effective treatment. The emergence of resistance to praziquantel necessitates the urgent discovery of n...
Schistosoma mansoni Schistosomicides Glyceraldehyde-3-Phosphate Dehydrogenases Enzyme Inhibitors Triose-Phosphate Isomerase Machine Learning Antimicrobial Peptides Drug Discovery Animals Protein Binding Molecular Docking Simulation
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Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation.

Molecular diversity Aug 1, 2025
11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) has been shown to play an important role in the treatment of impaired glucose tolerance, insulin resistance, dyslipidemia, and obesity and is a promising drug target. In this study, we built a gated ...
Humans Models, Molecular Molecular Dynamics Simulation Enzyme Inhibitors 11-beta-Hydroxysteroid Dehydrogenase Type 1 Molecular Docking Simulation Drug Discovery Deep Learning
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