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Updated: Jan 22, 2026
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The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
3D-QSAR-Guided Lead Discovery of 4-(3,4,5-Trifluorophenyl)but-3-en-2-amide as Succinate Dehydrogenase Inhibitor
Yaru Sun1,2, Kun Li1,2, Hao Zhang1,2
1State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, P. R. China.
Abstract:
To discover a novel succinate dehydrogenase (SDH) inhibition fungicide, a series of 4-(3,4,5-trifluorophenyl)but-3-en-2-amides were designed by a combination of 3D-QSAR and substructure splicing of fluxapyroxad and pydiflumetofen. In vitro fungicidal bioassays demonstrated that 5a exhibited a broad-spectrum of fungicidal activity against Alternaria solani, Cercospora arachidicola, Fusarium graminearum, Fusarium verticillioides, Rhizoctonia solani, and Sclerotinia sclerotiorum, with EC50 values falling between 3.74 and 19.8 μg/mL. Enzymatic activity assays revealed that the inhibition of 5a was lower than that of fluxapyroxad, with an IC50 of 12.5 vs 0.04 μg/mL, respectively. Scanning electron microscopy showed that 5a was effective in inhibiting fungal hyphae growth. Molecular docking and molecular dynamics (MD) simulations showed that 5a exhibited binding patterns similar to those of fluxapyroxad and pydiflumetofen. Binding free energy calculations and decomposition analyses provided insight into the residue interactions of 5a during the MD simulation. These findings suggest that 5a is a novel fungicidal candidate for further investigation.
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