Key Laboratory of Agri-Food Safety of Anhui Province, Anhui Agricultural University, Hefei 230036, China.
Institutes of Physical Science and Information Technology, Anhui University, Hefei 230601, China.
J Agric Food Chem. 2024 Jun 5;72(22):12415-12424. doi: 10.1021/acs.jafc.3c08951. Epub 2024 May 23.
A series of novel 2-Ar-1,2,3-triazole derivatives were designed and synthesized based on our previously discovered active compound against . Most of these compounds exhibited good antifungal activity against at a concentration of 25 μg/mL. Based on the results of biological activity, we established a three-dimensional quantitative structure-activity relationship (3D-QSAR) model that guided the synthesis of compound . Compound exhibited superior activity against (EC = 0.47 μg/mL) compared to the positive controls hymexazol (EC = 12.80 μg/mL) and tebuconazole (EC = 0.87 μg/mL). Furthermore, compound demonstrated better protective activity than the aforementioned two commercial fungicides in both detached leaf assays and greenhouse experiments, achieving 56.21% and 65.75% protective efficacy, respectively, at a concentration of 100 μg/mL. The ergosterol content was determined and molecular docking was performed to explore the mechanism of these active molecules. DFT calculation and MEP analysis were performed to illustrate the results of this study. These results suggest that compound could serve as a novel 2-Ar-1,2,3-triazole lead compound for controlling
基于我们先前发现的具有抗 活性的化合物 ，设计并合成了一系列新型 2-芳基-1,2,3-三唑衍生物。这些化合物在 25 μg/mL 的浓度下对 表现出良好的抗真菌活性。基于生物活性结果，我们建立了一个三维定量构效关系（3D-QSAR）模型，指导化合物 的合成。化合物 对 的活性（EC = 0.47 μg/mL）优于阳性对照 hymexazol（EC = 12.80 μg/mL）和 tebuconazole（EC = 0.87 μg/mL）。此外，化合物 在离体叶片测定和温室试验中均表现出比上述两种商业杀真菌剂更好的保护活性，在 100 μg/mL 的浓度下分别达到 56.21%和 65.75%的保护效果。测定了麦角甾醇含量，并进行了分子对接以探讨这些活性分子的作用机制。进行了 DFT 计算和 MEP 分析以说明本研究的结果。这些结果表明，化合物 可能成为一种新型的 2-芳基-1,2,3-三唑先导化合物，可用于防治
