AIMC Topic: Enzyme Inhibitors

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Atomic Ga Site Enables Photonanozymes with Specific Inhibition Modes for Primary Drug Screening.

Analytical chemistry Jun 10, 2025
Enzyme inhibition plays a crucial role in drug discovery by governing interactions between molecules and distinct enzymatic sites, facilitating the identification of early drug candidates. However, most nanozymes have been limited to single active si...
Catalytic Domain Nitriles Antithyroid Agents Drug Evaluation, Preclinical Enzyme Inhibitors Humans
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Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.

Future medicinal chemistry Apr 17, 2025
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.
Molecular Structure Molecular Dynamics Simulation Enzyme Inhibitors Candida Antifungal Agents Humans Molecular Docking Simulation Drug Design Artificial Intelligence
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Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations.

Journal of chemical information and modeling Mar 24, 2025
Bioactive peptides from food sources offer a safe and biocompatible approach to enzyme inhibition, with potential applications in managing metabolic disorders such as hyperuricemia and gout, conditions linked to excessive xanthine oxidase activity. U...
Humans Machine Learning Xanthine Oxidase Bacillus subtilis Molecular Dynamics Simulation Enzyme Inhibitors Peptides Protein Binding
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Targeting Bacterial RNA Polymerase: Harnessing Simulations and Machine Learning to Design Inhibitors for Drug-Resistant Pathogens.

Biochemistry Feb 27, 2025
The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA polymerase (RNAP) has emerged as a crucial target...
Enzyme Inhibitors DNA-Directed RNA Polymerases Drug Resistance, Bacterial Drug Design Bacterial Proteins Molecular Dynamics Simulation Bacteria Humans Machine Learning Anti-Bacterial Agents
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Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

International journal of molecular sciences Feb 16, 2025
The development of BACE-1 (β-site amyloid precursor protein cleaving enzyme 1) inhibitors is a crucial focus in exploring early treatments for Alzheimer's disease (AD). Recently, graph neural networks (GNNs) have demonstrated significant advantages i...
Humans Neural Networks, Computer Machine Learning Aspartic Acid Endopeptidases Enzyme Inhibitors Amyloid Precursor Protein Secretases Alzheimer Disease
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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning.

Molecules (Basel, Switzerland) Dec 24, 2024
The src-homology 2 domain-containing phosphatase 2 (SHP2) is a human cytoplasmic protein tyrosine phosphatase that plays a crucial role in cellular signal transduction. Aberrant activation and mutations of SHP2 are associated with tumor growth and im...
Allosteric Regulation Protein Tyrosine Phosphatase, Non-Receptor Type 11 Molecular Dynamics Simulation Enzyme Inhibitors Protein Conformation Machine Learning Protein Binding Humans
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Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms.

SAR and QSAR in environmental research Dec 20, 2024
A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activitie...
Algorithms Molecular Docking Simulation Machine Learning Amyloid Precursor Protein Secretases Quantitative Structure-Activity Relationship Molecular Dynamics Simulation Enzyme Inhibitors
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Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors.

Expert opinion on drug discovery Nov 25, 2024
BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant ro...
Drug Design Antitubercular Agents Lipid Metabolism Algorithms Molecular Docking Simulation Enzyme Inhibitors Coenzyme A Ligases Tuberculosis Mycobacterium tuberculosis Humans Machine Learning
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Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors.

Computational biology and chemistry Oct 10, 2024
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
Quantitative Structure-Activity Relationship Niacinamide Molecular Docking Simulation Drug Design Machine Learning Enzyme Inhibitors Sirtuin 2 Molecular Structure Humans
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Recursive dynamics of GspE through machine learning enabled identification of inhibitors.

Computational biology and chemistry Sep 28, 2024
Type II secretion System has been increasingly recognized as a key driver of virulence in many pathogenic bacteria including Achromobacter xylosoxidans. ATPase GspE is the powerhouse of the T2SS. It powers the entire secretion process by binding with...
Molecular Dynamics Simulation Enzyme Inhibitors Adenosine Triphosphatases Molecular Docking Simulation Microbial Sensitivity Tests Molecular Structure Machine Learning Anti-Bacterial Agents
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