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• W2555527096 abstract "Chitinases play important roles in pathogen invasion, arthropod molting, plant defense, and human inflammation. Inhibition of the activity of a typical chitinase by small molecules is of significance in drug development and biological research. On the basis of a recent reported crystal structure of OfChtI, the insect chitinase derived from the pest Ostrinia furnacalis, we computationally identified 17 compounds from a library of over 4 million chemicals by two rounds virtual screening. Among these, three compounds from one chemical class inhibited the activity of OfChtI with single-digit-micromolar IC50 values, and one compound from another chemical class exhibited a broad inhibitory activity not only toward OfChtI but also toward bacterial, fungal, and human chitinases. A new scaffold was discovered, and a structure–inhibitory activity relationship was proposed. This work may provide a novel starting point for the development of specific or broad-spectrum chitinase inhibitors." @default.
• W2555527096 created "2016-11-30" @default.
• W2555527096 creator A5044307373 @default.
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• W2555527096 date "2016-11-28" @default.
• W2555527096 modified "2023-10-05" @default.
• W2555527096 title "A Novel Scaffold for Developing Specific or Broad-Spectrum Chitinase Inhibitors" @default.
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• W2555527096 doi "https://doi.org/10.1021/acs.jcim.6b00615" @default.
• W2555527096 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28024404" @default.
• W2555527096 hasPublicationYear "2016" @default.
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