AIMC Topic: Xanthine Oxidase

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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 Peptides Protein Binding Bacillus subtilis Molecular Dynamics Simulation Enzyme Inhibitors Xanthine Oxidase
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Virtual-screening of xanthine oxidase inhibitory peptides: Inhibition mechanisms and prediction of activity using machine-learning.

Food chemistry Aug 3, 2024
Xanthine oxidase (XO) inhibitory peptides can prevent XO-mediated hyperuricemia. Currently, QSAR about XO inhibitory peptides with different lengths remains to be enriched. Here, XO inhibitory peptides were obtained from porcine visceral proteins thr...
Machine Learning Animals Peptides Molecular Docking Simulation Swine Enzyme Inhibitors Quantitative Structure-Activity Relationship Binding Sites Xanthine Oxidase
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Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase.

Scientific reports Jan 2, 2024
Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM and ALPM, two food-derived inhibitors of XO. We used molecular docking to obtain three systems and then conducted 200 ns molecular dynam...
Humans Peptides Molecular Docking Simulation Deep Learning Structure-Activity Relationship Hyperuricemia Molecular Dynamics Simulation Enzyme Inhibitors Xanthine Oxidase
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A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints.

Molecular diversity Apr 12, 2023
Xanthine oxidase inhibitors (XOIs) have been widely studied due to the promising potential as safe and effective therapeutics in hyperuricemia and gout. Currently, available XOI molecules have been developed from different experiments but they are wi...
Machine Learning Allopurinol Enzyme Inhibitors Quantitative Structure-Activity Relationship Xanthine Oxidase
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LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors.

Molecular informatics Nov 29, 2021
In this paper, we propose a simple descriptor called the ligand coordinate profile (LCP) for describing docking poses. The LCP descriptor is generated from the coordinates of the polar hydrogen and heavy atoms of the docked ligand. We hypothesize tha...
Machine Learning Molecular Docking Simulation Protein Binding Ligands Enzyme Inhibitors Xanthine Oxidase
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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 Hydrophobic and Hydrophilic Interactions Enzyme Inhibitors Databases, Chemical Xanthine Oxidase
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