Abstract
Using in silico docking calculations, NMR analysis of target-ligand binding, and hemolytic activity assays, we searched a 30,000-compound library for an effective inhibitor of tolaasin I, a Pseudomonas tolaasii toxin that causes virulent infection in mushrooms. Of more than 30,000 compounds screened in silico, two compounds were selected. One of these compounds, sorbitololeic acid, bound to tolaasin I and inhibited its hemolytic activity in vitro. Therefore, sorbitololeic acid can be a potential inhibitor of tolaasin I.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Agaricales / metabolism
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Bacterial Proteins / antagonists & inhibitors*
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Bacterial Proteins / chemistry*
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Chemistry, Pharmaceutical / methods*
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Computational Biology / methods
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Depsipeptides / antagonists & inhibitors*
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Depsipeptides / chemistry*
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Dose-Response Relationship, Drug
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Drug Design
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Hemolysis
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Ligands
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Magnetic Resonance Spectroscopy
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Models, Chemical
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Molecular Conformation
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Molecular Structure
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Peptides / chemistry
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Protein Binding
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Pseudomonas / metabolism*
Substances
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Bacterial Proteins
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Depsipeptides
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Ligands
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Peptides
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tolaasin protein, Pseudomonas tolaasii