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Synthesis, structure–activity relationship and binding mode analysis of 4-thiazolidinone derivatives as novel inhibitors of human dihydroorotate dehydrogenase

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Abstract

A series of 4-thiazolidinone derivatives were synthesized and evaluated as novel human dihydroorotate dehydrogenase (hDHODH) inhibitors. Compounds 26 and 31 displayed IC50 values of 1.75 and 1.12 μM, respectively. The structure–activity relationship was summarized. Further binding mode analysis revealed that compound 31 could form a hydrogen bond with Tyr38 and a water-mediated hydrogen bond with Ala55, which may be necessary for maintaining the bioactivities of the compounds in this series. Further structural optimization of the para- or meta-position of the phenyl group at R will lead to the identification of more potent hDHODH inhibitors.

Graphical abstract: Synthesis, structure–activity relationship and binding mode analysis of 4-thiazolidinone derivatives as novel inhibitors of human dihydroorotate dehydrogenase

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Publication details

The article was received on 19 Feb 2017, accepted on 17 Apr 2017 and first published on 26 Apr 2017


Article type: Research Article
DOI: 10.1039/C7MD00081B
Citation: Med. Chem. Commun., 2017, Advance Article
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    Synthesis, structure–activity relationship and binding mode analysis of 4-thiazolidinone derivatives as novel inhibitors of human dihydroorotate dehydrogenase

    F. Zeng, T. Qi, C. Li, T. Li, H. Li, S. Li, L. Zhu and X. Xu, Med. Chem. Commun., 2017, Advance Article , DOI: 10.1039/C7MD00081B

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