title: Identification of compounds exhibiting inhibitory activity toward the Pseudomonas tolaasii toxin tolaasin I using in silico docking calculations, NMR binding assays, and in vitro hemolytic activity assays.
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.
authors.affiliation: Division of Bioscience and Biotechnology, BMIC, RCD, Konkuk University, Seoul 143-701, Republic of Korea.
authors.forename: Younggiu
authors.initials: Y
authors.lastname: Lee
authors.forename: Yoonkyung
authors.initials: Y
authors.lastname: Woo
authors.forename: Soohyun
authors.initials: S
authors.lastname: Lee
authors.forename: Kyungrai
authors.initials: K
authors.lastname: Kang
authors.forename: Yeonjoong
authors.initials: Y
authors.lastname: Yong
authors.forename: Jae Kyung
authors.initials: JK
authors.lastname: Kim
authors.forename: Kwang Pyo
authors.initials: KP
authors.lastname: Kim
authors.forename: Min-Hee
authors.initials: MH
authors.lastname: Kim
authors.forename: Young-Kee
authors.initials: YK
authors.lastname: Kim
authors.forename: Yoongho
authors.initials: Y
authors.lastname: Lim
mesh_terms: D000363:Agaricales / Q000378:metabolism; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D019295:Computational Biology / Q000379:methods; D047630:Depsipeptides / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D006461:Hemolysis; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry; D011485:Protein Binding; D011549:Pseudomonas / Q000378:metabolism*
chemical_list: D001426:Bacterial Proteins; D047630:Depsipeptides; D008024:Ligands; D010455:Peptides; C067241:tolaasin protein, Pseudomonas tolaasii