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

Younggiu Lee; Yoonkyung Woo; Soohyun Lee; Kyungrai Kang; Yeonjoong Yong; Jae Kyung Kim; Kwang Pyo Kim; Min Hee Kim; Young Kee Kim; Yoongho Lim

doi:10.1016/j.bmcl.2009.05.068

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

Younggiu Lee, Yoonkyung Woo, Soohyun Lee, Kyungrai Kang, Yeonjoong Yong, Jae Kyung Kim, Kwang Pyo Kim, Min Hee Kim, Young Kee Kim, Yoongho Lim

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	4321-4324
Number of pages	4
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	19
Issue number	15
DOIs	https://doi.org/10.1016/j.bmcl.2009.05.068
Publication status	Published - 1 Aug 2009

Bibliographical note

Funding Information:
This work was supported by grants from the Technology Development Program for Agriculture and Forestry (Agricultural R&D Promotion Center), KRF-2006-005-J03402 (KRF), M10751050003-07N5105-00310 (KOSEF), Biogreen 21 (RDA), and Agenda 11-30-68 (NIAS). Younggiu Lee and Yoonkyung Woo contributed equally to this work.

Keywords

Hemolytic activity
In silico docking
NMR
Pseudomonas tolaasii
Tolaasin

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Lee, Y., Woo, Y., Lee, S., Kang, K., Yong, Y., Kim, J. K., Kim, K. P., Kim, M. H., Kim, Y. K., & Lim, Y. (2009). 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. Bioorganic and Medicinal Chemistry Letters, 19(15), 4321-4324. https://doi.org/10.1016/j.bmcl.2009.05.068

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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.",

keywords = "Hemolytic activity, In silico docking, NMR, Pseudomonas tolaasii, Tolaasin",

author = "Younggiu Lee and Yoonkyung Woo and Soohyun Lee and Kyungrai Kang and Yeonjoong Yong and Kim, {Jae Kyung} and Kim, {Kwang Pyo} and Kim, {Min Hee} and Kim, {Young Kee} and Yoongho Lim",

note = "Funding Information: This work was supported by grants from the Technology Development Program for Agriculture and Forestry (Agricultural R&D Promotion Center), KRF-2006-005-J03402 (KRF), M10751050003-07N5105-00310 (KOSEF), Biogreen 21 (RDA), and Agenda 11-30-68 (NIAS). Younggiu Lee and Yoonkyung Woo contributed equally to this work. ",

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doi = "10.1016/j.bmcl.2009.05.068",

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Lee, Y, Woo, Y, Lee, S, Kang, K, Yong, Y, Kim, JK, Kim, KP, Kim, MH, Kim, YK & Lim, Y 2009, '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', Bioorganic and Medicinal Chemistry Letters, vol. 19, no. 15, pp. 4321-4324. https://doi.org/10.1016/j.bmcl.2009.05.068

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. / Lee, Younggiu; Woo, Yoonkyung; Lee, Soohyun et al.
In: Bioorganic and Medicinal Chemistry Letters, Vol. 19, No. 15, 01.08.2009, p. 4321-4324.

Research output: Contribution to journal › Article › peer-review

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AU - Lee, Younggiu

AU - Woo, Yoonkyung

AU - Lee, Soohyun

AU - Kang, Kyungrai

AU - Yong, Yeonjoong

AU - Kim, Jae Kyung

AU - Kim, Kwang Pyo

AU - Kim, Min Hee

AU - Kim, Young Kee

AU - Lim, Yoongho

N1 - Funding Information: This work was supported by grants from the Technology Development Program for Agriculture and Forestry (Agricultural R&D Promotion Center), KRF-2006-005-J03402 (KRF), M10751050003-07N5105-00310 (KOSEF), Biogreen 21 (RDA), and Agenda 11-30-68 (NIAS). Younggiu Lee and Yoonkyung Woo contributed equally to this work.

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AB - 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.

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IS - 15

ER -

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

Bibliographical note

Keywords

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