4.7 Article

A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

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BIOMOLECULES
卷 10, 期 4, 页码 -

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MDPI
DOI: 10.3390/biom10040518

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human carbonic anhydrase II; fragment screening; 96-compounds fragment library; Zn-II coordination; covalent modification; PanDDA

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Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target and model protein human carbonic anhydrase II. The screening revealed a novel chemotype for carbonic anhydrase inhibition, as well as less common non-covalent interaction types and unexpected covalent linkages. Lastly, different runs of the PanDDA tool reveal a practical hint for its application.

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