AIMC Topic: Enzyme Inhibitors

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Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations.

Computers in biology and medicine Jun 1, 2025
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...
Humans Neural Networks, Computer Machine Learning Molecular Dynamics Simulation Enzyme Inhibitors Quantitative Structure-Activity Relationship Tryptophan Oxygenase Molecular Docking Simulation Biological Products Parkinson Disease
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Machine Learning-Based Discovery of a Novel Noncovalent MurA Inhibitor as an Antibacterial Agent.

Chemical biology & drug design Mar 1, 2025
The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis. Therefore, it is an important target f...
Alkyl and Aryl Transferases Molecular Dynamics Simulation Enzyme Inhibitors Transferases Humans Machine Learning Drug Discovery Anti-Bacterial Agents Microbial Sensitivity Tests Molecular Docking Simulation
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[Advancements in virtual screening techniques for study of enzyme inhibitor compounds].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica Dec 1, 2023
Enzymes are closely associated with the onset and progression of numerous diseases, making enzymes a primary target in innovative drug development. However, the challenge remains in identifying compounds that exhibit potent inhibitory effects on the ...
Enzyme Inhibitors Artificial Intelligence Molecular Docking Simulation High-Throughput Screening Assays
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Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.

Food & function Mar 1, 2021
Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...
Machine Learning Molecular Docking Simulation Drug Discovery Gout Suppressants Xanthine Oxidase Hydrophobic and Hydrophilic Interactions Enzyme Inhibitors Databases, Chemical
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Formulation and evaluation of antioxidant and antityrosinase activity of Polygonum amplexicaule herbal gel.

Pakistan journal of pharmaceutical sciences Sep 1, 2020
Medicinal plants are long been used for pharmaceutical and cosmetic industry. Among medicinal plants, Polygonum amplexicaule of family polygonaceae has traditional use in medicines and skin care. P. amplexicaule belongs to genus Polygonum that contai...
Dose-Response Relationship, Drug Chitosan Monophenol Monooxygenase Mice Gels Drug Compounding Skin Lightening Preparations Antioxidants Female Polygonum Plant Extracts Enzyme Inhibitors Animals Male
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Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.

Molecular bioSystems Jul 25, 2017
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...
Inhibitory Concentration 50 Enzyme Inhibitors HEK293 Cells Databases, Chemical Epithelial Cells Cell Survival Gene Expression Organ Specificity Naphthoquinones Flap Endonucleases Humans Machine Learning Antineoplastic Agents Cell Line, Tumor Colon Drug Discovery
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Integrated machine learning, molecular docking and 3D-QSAR based approach for identification of potential inhibitors of trypanosomal N-myristoyltransferase.

Molecular bioSystems Nov 15, 2016
N-Myristoyltransferase (NMT) catalyzes the transfer of myristate to the amino-terminal glycine of a subset of proteins, a co-translational modification involved in trafficking substrate proteins to membrane locations, stabilization and protein-protei...
Acyltransferases Parasitic Sensitivity Tests Quantitative Structure-Activity Relationship Binding Sites Trypanocidal Agents Machine Learning Enzyme Inhibitors Algorithms Datasets as Topic Catalytic Domain Workflow Molecular Dynamics Simulation Molecular Docking Simulation Protein Binding
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Cheminformatics Based Machine Learning Approaches for Assessing Glycolytic Pathway Antagonists of Mycobacterium tuberculosis.

Combinatorial chemistry & high throughput screening Jan 1, 2016
BACKGROUND: Tuberculosis is the second leading cause of death from an infectious disease worldwide after HIV, thus reasoning the expeditions in antituberculosis research. The rising number of cases of infection by resistant forms of M. tuberculosis h...
Algorithms Drug Design Glycolysis Computational Biology Humans Machine Learning Enzyme Inhibitors Fructose-Bisphosphate Aldolase Tuberculosis Mycobacterium tuberculosis High-Throughput Screening Assays
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Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine.

Combinatorial chemistry & high throughput screening Jan 1, 2016
β-secretase (BACE1) is an aspartyl protease, which is considered as a novel vital target in Alzheimer`s disease therapy. We collected a data set of 294 BACE1 inhibitors, and built six classification models to discriminate active and weakly active inh...
Enzyme Inhibitors Linear Models Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Drug Design Support Vector Machine Alzheimer Disease Humans Sensitivity and Specificity
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Use of a Machine Learning-Based High Content Analysis Approach to Identify Photoreceptor Neurite Promoting Molecules.

Advances in experimental medicine and biology Jan 1, 2016
High content analysis (HCA) has become a leading methodology in phenotypic drug discovery efforts. Typical HCA workflows include imaging cells using an automated microscope and analyzing the data using algorithms designed to quantify one or more spec...
Machine Learning Algorithms Cells, Cultured Computational Biology Enzyme Inhibitors Reproducibility of Results Animals Photoreceptor Cells, Vertebrate Neurites Small Molecule Libraries Cell Tracking Green Fluorescent Proteins Primary Cell Culture Phosphotransferases Mice, Transgenic
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