Author

Dongdong Liu

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Aug 2026

Discovery of FM-2665 as a Potent Arylpyrazole Insecticidal and Acaricidal Candidate: Rational Design via Pyridine Bioisosterism and Terminal Alkyl Optimization.

Sixteen novel arylpyrazole derivatives were designed using tigolaner as a scaffold reference and synthesized to examine the effects of pyridine bioisosterism and terminal alkyl modification. Among the synthesized compounds, FM-2665 (A14) showed the highest overall activity against Plutella xylostella, Tetranychus cinnabarinu, and Myzus persicae, with LC50 values of 0.127, 0.604, and 0.496 mg/L, respectively. On the basis of the LC50 values, FM-2665 was 6.68-fold more potent than tigolaner against P. xylostella. Molecular docking and DFT calculations suggested that additional predicted contacts involving Gln96 and Val126, together with a narrower HOMO-LUMO gap, may contribute to the observed structure-activity relationship. These calculations do not establish receptor affinity, and direct functional validation of GABAR antagonism remains necessary. FM-2665 therefore represents a promising lead for further optimization and safety evaluation.

Xiaowen Du, Dong-Dong Liu, Qingjie Bi 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