Sun, Shengxin published the artcileNovel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking, Computed Properties of 939-99-1, the publication is Molecular Diversity, database is CAplus and MEDLINE.
Inspired by the highly effective and broad-spectrum antifungal activity of ergosterol biosynthesis inhibitions, a series of novel 1,2,4-triazole derivatives containing oxime ether moiety I (R = H, 4-CH3, 3-F, etc.) were constructed for screening the bioactivity against phytopathogenic fungi. The (Z)- and (E)-isomers of target compounds were successfully separated and identified by the spectroscopy and single crystal X-ray diffraction analyses. The bioassay results showed that the (Z)-isomers of target compounds possessed higher antifungal activity than the (E)-isomers. Strikingly, the compound (Z)-I (R = 4-CF3) exhibited excellent antifungal activity against Rhizoctonia solani with the EC50 value of 0.41 μg/mL in vitro and preventive effect of 94.58% in vivo at 200 μg/mL, which was comparable to the pos. control tebuconazole. The SEM observation indicated that the compound (Z)-I (R = 4-CF3) caused the mycelial morphol. to become wizened and wrinkled. The mol. docking modes of (Z)-I and (E)-I (R = 4-CF3) with the potential target protein RsCYP51 were especially compared. And the main interactions between ligands and amino acid residues were carefully analyzed to preliminarily explain the mechanism leading to the difference of activity between two isomers. The study provided a new lead mol. skeleton for developing novel triazole fungicides targeting ergosterol biosynthesis.
Molecular Diversity published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C7H11N, Computed Properties of 939-99-1.
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