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Article Abstract
Fungal chitin deacetylase (CDA) plays a crucial role in pathogen-plant interactions, which is regarded as an innovative and promising target for fungicides. In this study, a pharmacophore-based virtual screening strategy was employed to identify compounds and as potent inhibitors against f. sp. CDA (CDA). Further bioassays demonstrated that exhibited a protective effect of 61.2% against rice blast at 100 μg/mL, while showed a superior protective effect of 45.5% against corn rust at 5 μg/mL, both superior to the reported CDA inhibitor benzohydroxamic acid (BHA). Molecular dynamics simulations revealed that multiple key interactions involving the Zn ion and residues His207 and Tyr152 of CDA are critical for the binding of or , with electrostatic interactions contributing most significantly to the binding free energy. Finally, toxicity predictions confirmed the potential biosafety of and . Overall, this study identified two promising lead compounds targeting fungal CDA to control plant diseases.
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| http://dx.doi.org/10.1021/acs.jafc.5c00847 | DOI Listing |
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