Bioisosteric-Replacement-Driven Lead Optimization of Tyclopyrazoflor,Journal of Agricultural and Food Chemistry

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Bioisosteric-Replacement-Driven Lead Optimization of Tyclopyrazoflor
Journal of Agricultural and Food Chemistry ( IF 5.7 ) Pub Date : 2022-05-13 , DOI: 10.1021/acs.jafc.2c00654
Meijun Chen ₁ , Zhong Li _{1,

2} , Xusheng Shao _{1,

2,

3,

4} , Peter Maienfisch _{1,

5}

Affiliation

A heterocyclic replacement strategy has been applied attempting to further optimize the biological properties of the new insecticide tyclopyrazoflor, a pyridinyl–pyrazole compound with excellent activity against sap-feeding insects recently discovered by Corteva. Our research program on this novel chemical class of insecticide was targeted to evaluate the importance of both the pyridyl and pyrazole moieties on the biological activity, properties, and structure–activity. Synthetic methodologies have been developed delivering our designed target compounds in moderate to good yields. In our attempt to rationalize the biological activity differences of tyclopyrazoflor analogues, a potential surface analysis based on a density functional theory (DFT) calculation and DFT-derived Multiwfn and VMD program model was performed. Furthermore, the SwissBioisostere online database was applied as a great source for inspiration for bioisosteric replacements.

中文翻译：

Tyclopyrazoflor 的生物等排置换驱动的铅优化

Corteva 最近发现了一种杂环取代策略，试图进一步优化新型杀虫剂 tyclopyrazoflor 的生物学特性，tyclopyrazoflor 是一种吡啶基-吡唑化合物，对吸食汁液的昆虫具有优异的活性。我们对这种新型化学杀虫剂的研究计划旨在评估吡啶基和吡唑部分对生物活性、性质和结构活性的重要性。已经开发了合成方法，以中等至良好的产量提供我们设计的目标化合物。在我们试图合理化 tyclopyrazoflor 类似物的生物活性差异时，进行了基于密度泛函理论 (DFT) 计算和 DFT 衍生的 Multiwfn 和 VMD 程序模型的潜在表面分析。此外，

更新日期：2022-05-13

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