ArticleScientific reports2024
Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Status, challenges, and prospects of artificial intelligence application in gout diagnosis and treatment, drug research and development, and disease monitoring.Frontiers in medicine · 2026Review
- Identification of a novel and high-affinity cyclic peptide targeting Keap1 for inflammation treatment by a combined virtual screening strategy.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Machine-learning and simulation identify food-derived xanthine oxidase inhibitors with in-vitro activity.Scientific reports · 2025Article
- Identification and Exploration of Immunity-Related Genes and Natural Products for Alzheimer's Disease Based on Bioinformatics, Molecular Docking, and Molecular Dynamics.Immunity, inflammation and disease · 2025Article
- Inhibitory Effect of Whey Protein-Derived Peptide Leu-Asp-Gln-Trp on Xanthine Oxidase.Food science & nutrition · 2025Article
- Geometry-encoded molecular dynamics enables deep learning insights into P450 regiospecificity control.Scientific reports · 2025Article
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- Integrating Computational and Experimental Methods to Identify Novel Sweet Peptides from Egg and Soy Proteins.International journal of molecular sciences · 2024Article
- Quantum mechanics insights into melatonin and analogs binding to melatonin MTScientific reports · 2024Article
- In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Investigating the anti-obesity potential ofFrontiers in pharmacology · 2024Article
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Authors and funding
8 authors.
Funding
Abstract
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 dynamics simulations for the Apo, LWM, and ALPM systems. The results reveal a stronger binding affinity of the LWM peptide to XO, potentially due to increased hydrogen bond formation. Notable changes were observed in the XO tunnel upon inhibitor binding, particularly with LWM, which showed a thinner, longer, and more twisted configuration compared to ALPM. The study highlights the importance of residue F914 in the allosteric pathway. Methodologically, we utilized the perturbed response scan (PRS) based on Python, enhancing tools for MD analysis. These findings deepen our understanding of food-derived anti-XO inhibitors and could inform the development of food-based therapeutics for reducing uric acid levels with minimal side effects.
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