ArticleACS omega2021
Molecular Dockings and Molecular Dynamics Simulations Reveal the Potency of Different Inhibitors against Xanthine Oxidase.
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 43 citations in OpenAlex.
- Electronic-Structure Determinants of Flavonoid Inhibition at the Molybdenum Cofactor of Xanthine Oxidase: A QM/MM Study.ACS omega · 2026Article
- Xanthine oxidase inhibitory potential of flavonoids from Pistacia integerrima: insights from molecular docking, MD simulations, SwissADME ADMET analysis and StopTox toxicity profile evaluation.Journal of computer-aided molecular design · 2026Article
- Unveiling potent xanthine oxidase inhibitors in two Balanophora spp. using machine learning-based virtual screening and molecular docking approach.Scientific reports · 2025Article
- Integrated Approach towards Potential Therapeutic Agent for Inflammation-Mediated CVD Utilizing Computational and Experimental Studies.Cell biochemistry and biophysics · 2025Article
- Inhibition of Xanthine Oxidase by Four Phenolic Acids: Kinetic, Spectroscopic, Molecular Simulation, and Cellular Insights.Foods (Basel, Switzerland) · 2025Article
- Structure-Activity Relationships and Changes in the Inhibition of Xanthine Oxidase by Polyphenols: A Review.Foods (Basel, Switzerland) · 2024Review
- Understanding the impact of binding free energy and kinetics calculations in modern drug discovery.Expert opinion on drug discovery · 2024Review
- β-keto amyrin isolated from Cryptostegia grandiflora R. br. inhibits inflammation caused by Daboia russellii viper venom: Direct binding of β-keto amyrin to phospholipase AToxicon : official journal of the International Society on Toxinology · 2024Article
- Potential candidates from a functional foodFrontiers in endocrinology · 2024Article
- Identification of inhibitors from a functional food-based plant Perillae Folium against hyperuricemia via metabolomics profiling, network pharmacology and all-atom molecular dynamics simulations.Frontiers in endocrinology · 2024Article
- Comparative Atomistic Insights on Apo and ATP-I1171N/S/T in Nonsmall-Cell Lung Cancer.ACS omega · 2023Article
- Virtual screening-molecular docking-activity evaluation of Ailanthus altissima (Mill.) swingle bark in the treatment of ulcerative colitis.BMC complementary medicine and therapies · 2023Article
- Mechanism Exploration of Amyloid-β-42 Disaggregation by Single-Chain Variable Fragments of Alzheimer's Disease Therapeutic Antibodies.International journal of molecular sciences · 2023Article
- Characterization of xanthine oxidase inhibitory activities of phenols from pickled radish with molecular simulation.Food chemistry: X · 2022Article
- Searching and designing potential inhibitors for SARS-CoV-2 Mpro from natural sources using atomistic and deep-learning calculations.RSC advances · 2021Article
- Chemical Compounds, Antioxidant Activities, and Inhibitory Activities Against Xanthine Oxidase of the Essential Oils From the Three Varieties of Sunflower (Frontiers in nutrition · 2021Article
Corrections and comments
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Xanthine oxidase (XO), which can catalyze the formation of xanthine or hypoxanthine to uric acid, is the most important target of gout. To explore the conformational changes for inhibitor binding, molecular dockings and molecular dynamics simulations were performed. Docking results indicated that three inhibitors had similar pose binding to XO. Molecular dynamics simulations showed that the binding of three inhibitors influenced the secondary structure changes in XO. After binding to the inhibitor, the peptide Phe798-Leu814 formed different degrees of unhelix, while for the peptide Glu1065-Ser1075, only a partial helix region was formed when allopurinol was bound. Through the protein structure analysis in the simulation process, we found that the distance between the active residues Arg880 and Thr1010 was reduced and the distance between Glu802 and Thr1010 was increased after the addition of inhibitors. The above simulation results showed the similarities and differences of the interaction between the three inhibitors binding to the protein. MM-PBSA calculations suggested that, among three inhibitors, allopurinol had the best binding effect with XO followed by daidzin and puerarin. This finding was consistent with previous experimental data. Our results can provide some useful clues for further gout treatment research.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.