Synthesis, Antifungal Activity, DFT Study and Molecular Dynamics Simulation of Novel 4‐(1,2,4‐Oxadiazol‐3‐yl)‐N‐(4‐phenoxyphenyl)benzamide Derivatives

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In order to find novel potential antifungal agrochemicals, a series of new 4‐(1,2,4‐oxadiazol‐3‐yl)‐N‐(4‐phenoxyphenyl)benzamide derivatives 3a–j were designed, synthesized and characterized by their 1H‐, 13C‐NMR and HRMS spectra. The preliminary antifungal assay in vitro revealed that compounds 3a–j exhibited moderate to good antifungal activity against five plant pathogenic fungi. Especially, compound 3e presented significant antifungal activity against Alternaria solani, Botrytis cinerea and Sclerotinia sclerotiorum, superior to positive control boscalid. In the in vivo antifungal assay on tomato plants and cucumber leaves, compound 3e presented good inhibition rate against B. cinerea at 200 mg/L. Molecular dynamics simulation revealed that compound 3e could bind with the active site of class II histone deacetylase (HDAC).