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Article Abstract
The DNA-encoded library (DEL) is a powerful hit-generation tool in drug discovery. This study describes a new DEL with a privileged scaffold quinazolin-4(3)-one developed by a robust DNA-compatible multicomponent reaction and a series of novel glutathione -transferase (GST) inhibitors that were identified through affinity-mediated DEL selection. A novel inhibitor was subsequently verified with an inhibitory potency value of 1.55 ± 0.02 μM against SjGST and 2.02 ± 0.20 μM against hGSTM2. Further optimization was carried out via various structure-activity relationship studies. And especially, the co-crystal structure of the compound with the SjGST was unveiled, which clearly demonstrated its binding mode was quite different from the known GSH-like compounds. This new type of probe is likely to play a different role compared with the GSH, which may provide new opportunities to discover more potent GST inhibitors.
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| http://dx.doi.org/10.1021/acs.jmedchem.2c02129 | DOI Listing |
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