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In silico-driven identification and structural analysis of nitrodihydroquinolinone pesticide candidates with antifungal activity

Wesley F. Vaz,Bruno J. Neves,Jean M.F. Custodio, Lucas L. Silva,Giulio D.C. D'Oliveira, Josiel A. Lemes, Bruno F.C. Lacerda, Solange X. Santos,Caridad N. Perez,Hamilton B. Napolitano

Journal of Molecular Structure（2021）

Cited 7|Views11
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Abstract
•The results show nitrodihydroquinoline isomers as antifungal compounds.•The prediction was validated by MIC assay for Aspergillus niger.•The crystal packing is stabilized by C–H⋯O hydrogen bonds.•Only the NO2 does not contribute for the antifungal activity in Aspergillus niger.
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Key words
Dihydroquinolinones,X-ray diffraction,Predictive modeling,Antifungal activity
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