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 journalArticlepeer-review

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 languageEnglish (US)
JournalBulletin of the Korean Chemical Society
DOIs
StateAccepted/In press - 2016
Externally publishedYes

Keywords

  • Inhibitor discovery
  • Interleukin 33
  • Molecular docking
  • NMR
  • ST2 receptor

ASJC Scopus subject areas

  • Chemistry(all)

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