A novel new class of Isoxazolylpyrimidine derivatives was synthesized efficiently with high purity (>95% by HPLC) under mild conditions. These compounds exhibited promising antifungal activity against diverse pathogenic fungal strains. In-depth in-silico studies using DFT, molecular docking, and molecular dynamics techniques revealed a plausible mechanism of action, these derivatives provide a new avenue towards future antifungal agents for crop protection.

中文翻译：

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新型异恶唑基嘧啶衍生物：设计、合成、抗真菌活性和计算机模拟研究

在温和条件下高效合成了高纯度（HPLC 测定> 95%）的一类新型异恶唑基嘧啶衍生物。这些化合物对多种致病真菌菌株表现出有希望的抗真菌活性。使用 DFT、分子对接和分子动力学技术进行的深入计算机研究揭示了一种合理的作用机制，这些衍生物为未来用于作物保护的抗真菌剂提供了新途径。