Author

Jialin Ye

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Aug 2026

Scaffold Hopping-Driven Discovery of Novel Thioether Fungicides: Design, SAR, and Computational Insights into Structure-Activity Relationships.

Sixty novel 5-(trifluoromethyl)-1,2,4-oxadiazole derivatives were designed by scaffold hopping from the diamide lead 6n and synthesized to examine ether, thioether, and sulfoxide linkers. Greenhouse assays against Phakopsora pachyrhizi identified FM-12818 (B5) as a leading thioether derivative, with an EC50 of 0.45 mg·L-1, comparable to flufenoxadiazam (0.49 mg·L-1). FM-12818 also provided 80% control of Puccinia triticina at 0.391 mg·L-1 under the tested conditions. Docking to a human HDAC4 surrogate and DFT calculations suggested a putative zinc-binding orientation and linker-dependent electronic differences, including a possible π-sulfur contact. These computational observations generate hypotheses for the structure-activity relationship but do not establish HDAC inhibition or a distinct mode of action. FM-12818, therefore, represents a potent greenhouse lead for further target validation, field efficacy, and safety studies.

Yuan-Dong Liu, Jia-Lin Ye, Yu-Xin Huang et al. · Journal of Agricultural and... · 0 citations

Jul 2026

Novel Cyclopropyl-Uracil Derivatives as Potent Herbicides: Design, Synthesis, Activity, and Structure-Activity Relationship.

Herbicides are critical for agricultural weed management. Thirty-seven cycloalkyl-substituted pyrimidinedione derivatives were designed and synthesized via molecular hybridization to explore efficient herbicidal leads. All compounds displayed outstanding postemergence activity against broadleaf weeds, and several exhibited favorable activity against grass weeds. Compound 9i surpassed tiafenacil in greenhouse assays, providing 100% control of Zinnia elegans and Abutilon theophrasti at 2.34 g a.i./ha and 90% control of Echinochloa crus-galli at 9.38 g a.i./ha. Its inhibitory activity against protoporphyrinogen oxidase (PPO, IC50 = 9.55 nM) was slightly weaker than tiafenacil (6.85 nM), yet 9i achieved superior in vivo efficacy. Molecular docking analysis suggested that 9i shared a conserved binding mode with tiafenacil and may form an additional hydrogen bond between its cyano group and the Val475 residue of PPO. Density functional theory calculations indicated that its high clogP (4.34) facilitates plant penetration and transmembrane transport, explaining its excellent herbicidal activity independent of stronger PPO inhibition.

Hong-Yan Pei, Jia-Lin Ye, Dong-Dong Liu et al. · Journal of Agricultural and... · 0 citations