Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis

Young Kwan Kim; Sang Hyun Cho; Ameeq Ul Mushtaq; Haelim Cho; Yong Woo Jung; Youngjoo Byun; Young Ho Jeon

doi:10.1002/bkcs.10637

Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis

Young Kwan Kim, Sang Hyun Cho, Ameeq Ul Mushtaq, Haelim Cho, Yong Woo Jung, Youngjoo Byun, Young Ho Jeon

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

2 Scopus citations

Abstract

We identified an inhibitor, which is able to bind to the IL-33 and potentially interfere with ST2 binding by means of docking-based virtual screening and 2D NMR binding analyses. Using this compound, the NMR Chemical shift perturbation (CSP) of IL-33 signals were analyzed and mapped on the structure of IL-33, showing that the identified compound binds at the interface of IL-33 and ST2 binding.

Original language	English (US)
Journal	Bulletin of the Korean Chemical Society
DOIs	https://doi.org/10.1002/bkcs.10637
State	Accepted/In press - 2016
Externally published	Yes

Keywords

Inhibitor discovery
Interleukin 33
Molecular docking
NMR
ST2 receptor

ASJC Scopus subject areas

Chemistry(all)

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10.1002/bkcs.10637

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title = "Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis",

abstract = "We identified an inhibitor, which is able to bind to the IL-33 and potentially interfere with ST2 binding by means of docking-based virtual screening and 2D NMR binding analyses. Using this compound, the NMR Chemical shift perturbation (CSP) of IL-33 signals were analyzed and mapped on the structure of IL-33, showing that the identified compound binds at the interface of IL-33 and ST2 binding.",

keywords = "Inhibitor discovery, Interleukin 33, Molecular docking, NMR, ST2 receptor",

author = "Kim, {Young Kwan} and Cho, {Sang Hyun} and Mushtaq, {Ameeq Ul} and Haelim Cho and Jung, {Yong Woo} and Youngjoo Byun and Jeon, {Young Ho}",

year = "2016",

doi = "10.1002/bkcs.10637",

language = "English (US)",

journal = "Bulletin of the Korean Chemical Society",

issn = "0253-2964",

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T1 - Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis

AU - Kim, Young Kwan

AU - Cho, Sang Hyun

AU - Mushtaq, Ameeq Ul

AU - Cho, Haelim

AU - Jung, Yong Woo

AU - Byun, Youngjoo

AU - Jeon, Young Ho

PY - 2016

Y1 - 2016

N2 - We identified an inhibitor, which is able to bind to the IL-33 and potentially interfere with ST2 binding by means of docking-based virtual screening and 2D NMR binding analyses. Using this compound, the NMR Chemical shift perturbation (CSP) of IL-33 signals were analyzed and mapped on the structure of IL-33, showing that the identified compound binds at the interface of IL-33 and ST2 binding.

AB - We identified an inhibitor, which is able to bind to the IL-33 and potentially interfere with ST2 binding by means of docking-based virtual screening and 2D NMR binding analyses. Using this compound, the NMR Chemical shift perturbation (CSP) of IL-33 signals were analyzed and mapped on the structure of IL-33, showing that the identified compound binds at the interface of IL-33 and ST2 binding.

KW - Inhibitor discovery

KW - Interleukin 33

KW - Molecular docking

KW - NMR

KW - ST2 receptor

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UR - http://www.scopus.com/inward/citedby.url?scp=84956673971&partnerID=8YFLogxK

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DO - 10.1002/bkcs.10637

M3 - Article

AN - SCOPUS:84956673971

SN - 0253-2964

JO - Bulletin of the Korean Chemical Society

JF - Bulletin of the Korean Chemical Society

ER -

Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis

Abstract

Keywords

ASJC Scopus subject areas

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