Design, synthesis and structure-activity relationships of novel ALS inhibitors

Tianrui Ren; Hongwei Yang; Xu Gao; Xinling Yang; Jiaju Zhou; Fu-Heng Cheng

doi:10.1002/(sici)1526-4998(200003)56:3<218::aid-ps116>3.0.co;2-9

March 1, 2000Pest Management ScienceOpen Access

Design, synthesis and structure-activity relationships of novel ALS inhibitors

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Key Points

To establish computer-aided biophore models for several classes of acetolactate synthase (ALS) inhibitors and synthesize novel candidate molecules to discover potent herbicides.
Constructed three-dimensional biophore models for sulfonylurea, imidazolinone, and triazolopyrimidinesulfonamide chemotypes using the Apex-3D computational method.
Synthesized a series of N-phenylsulfonyl-N′-(thiadiazol-2-yl)oxamides alongside three structural classes of triazolopyrimidinesulfonamides.
Assessed in vitro and in vivo herbicidal activities across diverse plant species to validate the predictive capacity of the Apex-3D models.
Apex-3D models effectively provided structural leads and reliably identified inactive compounds, though exact potency levels were not always predicted with high precision.
Only a small fraction of molecules predicted to be active failed to exhibit herbicidal effects during bioassays.
Identified N,N′-[1-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-yl-thio)butane-2,3-di-imino]bis(2-chlorobenzenesulfonamide) as an active lead candidate with broad-spectrum efficacy across species.

Implication

Molecular modeling and synthesis study demonstrates viable herbicidal activity across multiple plant species, highlighting a triazolopyrimidinesulfonamide candidate for further development.

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Cite This Study

Ren et al. (2000) studied this question.

synapsesocial.com/papers/6aa57cdd246eab12a27f29e5 https://doi.org/10.1002/(sici)1526-4998(200003)56:3<218::aid-ps116>3.0.co;2-9

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Design, synthesis and structure-activity relationships of novel ALS inhibitors

Key Points

Implication

Abstract

Discussion

Cite This Study

Design, synthesis and structure-activity relationships of novel ALS inhibitors

Key Points

Implication

Abstract

Discussion

Cite This Study

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