Zhang, Rui-Bo published the artcileDesign, Synthesis, and Molecular Mechanism Studies of N-Phenylisoxazoline-thiadiazolo[3,4-a]pyridazine Hybrids as Protoporphyrinogen IX Oxidase Inhibitors, Synthetic Route of 372136-76-0, the publication is Journal of Agricultural and Food Chemistry (2020), 68(47), 13672-13684, database is CAplus and MEDLINE.
Protoporphyrinogen oxidase (PPO, EC 1.3.3.4) is an important target for green agrochem. discovery. Herein, a novel N-phenylisoxazoline-thiadiazolo[3,4-a]pyridazine herbicidal active scaffold was designed by the scaffold hybridization strategy. Systematic structural optimization enabled the discovery of a series of derivatives with excellent weed control at 9.375-150 g ai/ha by the post-emergent application. Some derivatives exhibited improved Nicotiana tabacum PPO (NtPPO)-inhibitory activity than fluthiacet-Me. Of these, I, with Ki = 21.8 nM, displayed higher weed control than fluthiacet-Me at the rate of 12-75 g ai/ha, and selective to maize at 75 g ai/ha. In planta, I was converted into a bioactive metabolite II (Ki = 4.6 nM), which exhibited 4.6-fold more potency than I in inhibiting the activity of NtPPO. Mol. dynamics simulation explained that II formed stronger π-π interaction with Phe392 than that of I. This work not only provides a promising lead compound for weed control in maize fields but is also helpful to understand the mol. mechanism and basis of the designed hybrids.
Journal of Agricultural and Food Chemistry published new progress about 372136-76-0. 372136-76-0 belongs to amides-buliding-blocks, auxiliary class Sulfamide,Amine,Aliphatic hydrocarbon chain, name is N-Methyl-N-isopropylsulfamoyl amide, and the molecular formula is C38H74Cl2N2O4, Synthetic Route of 372136-76-0.
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