ArticleScientific reports2018
Molecular dynamic simulations reveal structural insights into substrate and inhibitor binding modes and functionality of Ecto-Nucleoside Triphosphate Diphosphohydrolases.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 24 citations in OpenAlex.
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- Structural Modeling of NTPDase-Substrate Complexes Preserving Catalytic Experimental Features.ACS omega · 2025Article
- Synthesis and biological evaluation of sulfamoyl benzamide derivatives as selective inhibitors forRSC advances · 2023Article
- Human soluble CD39 displays substrate inhibition in a substrate-specific manner.Scientific reports · 2023Article
- Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease.International journal of molecular sciences · 2022Article
- Structure of a cereal purple acid phytase provides new insights to phytate degradation in plants.Plant communications · 2022Article
- E-NTPDases: Possible Roles on Host-Parasite Interactions and Therapeutic Opportunities.Frontiers in cellular and infection microbiology · 2021Review
- Comparative Molecular Dynamics Simulations Provide Insight Into Antibiotic Interactions: A Case Study Using the Enzyme L,L-Diaminopimelate Aminotransferase (DapL).Frontiers in molecular biosciences · 2020Article
- Functionalized Oxoindolin Hydrazine Carbothioamide Derivatives as Highly Potent Inhibitors of Nucleoside Triphosphate Diphosphohydrolases.Frontiers in pharmacology · 2020Article
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2 authors at 1 institution in 1 country.
Funding
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Abstract
Ecto-nucleotidase enzymes catalyze the hydrolysis of extracellular nucleotides to their respective nucleosides. Herein, we place the focus on the elucidation of structural features of the cell surface located ecto-nucleoside triphosphate diphosphohydrolases (E-NTPDase1-3 and 8). The physiological role of these isozymes is crucially important as they control purinergic signaling by modulating the extracellular availability of nucleotides. Since, crystal or NMR structure of the human isozymes are not available - structures have been obtained by homology modeling. Refinement of the homology models with poor stereo-chemical quality is of utmost importance in order to derive reliable structures for subsequent studies. Therefore, the resultant models obtained by homology modelling were refined by running molecular dynamic simulation. Binding mode analysis of standard substrates and of competitive inhibitor was conducted to highlight important regions of the active site involved in hydrolysis of the substrates and possible mechanism of inhibition.
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