Discovery of an Interleukin 33 Inhibitor by Molecular Docking Simulation and NMR Analysis. (28th January 2016)

• Record Type: Journal Article
• Authors: Kim, Young Kwan; Cho, Sang Hyun; Mushtaq, Ameeq Ul; Cho, Haelim; Jung, Yong Woo; Byun, Youngjoo; Jeon, Young Ho
• Is Part Of: Bulletin of the Korean Chemical Society. Volume 37:Number 2(2016)
• Page Start: 117
• Page End: 118
• Publication Date: 2016-01-28
• Subjects: Interleukin 33 -- ST2 receptor -- Inhibitor discovery -- Molecular docking -- NMR; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/bkcs.10637
• Languages: English
• ISSNs: 0253-2964

Abstract

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.