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Future medicinal chemistry

Future medicinal chemistry

IF: 3.2
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Discovery of Novel Covalent Inhibitors of DJ-1 Through Hybrid Virtual Screening

Published:1 April 2024 DOI: 10.4155/fmc-2023-0301 PMID: 38390730
Yanyu Ma,?Yidan Song,?Junyi Wang,?Xiayu Shi,?Zhen Yuan,?Shuang Li,?Honglin Li,?Zhuo Chen,?Shiliang Li

Abstract

Background: DJ-1 is a ubiquitously expressed protein with multiple functions. Its overexpression has been associated with the occurrence of several cancers, positioning DJ-1 as a promising therapeutic target for?cancer treatment. Methods: To find novel inhibitors of DJ-1, we employed a hybrid virtual screening strategy that combines structure-based and ligand-based virtual screening on a comprehensive compound library. Results: In silico study identified six hit compounds as potential DJ-1 inhibitors that were assessed in vitro at the cellular level. Compound 797780-71-3 exhibited antiproliferation activity in ACHN cells with an IC50 value of 12.18?μM and was able to inhibit the Wnt signaling pathway. This study discovers a novel covalent inhibitor for DJ-1 and paves the way for further optimization.

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