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Design of new glycosyl-O-fipronil conjugates with improved hydrolysis efficiency assisted by molecular simulations.

Bingfeng WangChen YangXunyuan JiangYingjie WenYongqing TianChen ZhaoHan-Hong Xu
Published in: Pest management science (2022)
A strategy for the development of new phloem-mobile pesticides was proposed: linking a glycosyl group to the existing pesticide structure with a linear alkyl connection approximately four carbons in length. The resultant conjugates feature not only good phloem mobility, but also potential high bioactivity due to the efficient release of active pesticide components under the action of glucosidase. © 2022 Society of Chemical Industry.
Keyphrases
  • risk assessment
  • human health
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  • machine learning
  • molecular docking
  • ionic liquid
  • molecular dynamics
  • deep learning
  • anaerobic digestion
  • single molecule
  • monte carlo
  • gas chromatography
  • high resolution