功能化的蒂亚迪亚:基于诺夫洛克萨辛的一些新型5-替代1,2,4-蒂亚迪亚的合成,杀虫活性,分子对接和DFT研究
Ahmed M El-Saghier1, Laila Abosella2, Aly Abdou1
1Chemistry Department, Faculty of Science, Sohag University, Sohag 82524, Egypt.
Bioorganic chemistry
|May 1, 2025
概括
基于5-替代1,2,4-thiadiazoles的新型环保无害杀虫剂被合成并对棉花害虫Aphis gossypii进行了测试. 化合物7显示有前途的杀虫活性,表明可持续农业的潜力.
科学领域:
- 农业化学 农业化学
- 有机化学 有机化学
- 毒理学 毒理学 毒理学
背景情况:
- 杀虫剂的使用对环境和健康构成风险.
- 开发更安全,更有效的替代品对于可持续农业至关重要.
- 棉花生产在很大程度上依赖于非食品农产品.
研究的目的:
- 合成和评估新型的,对环境无害的化合物,以获得杀虫剂的有效性.
- 为了确定有效的农药替代品来控制棉花生产中的Aphis gossypii.
- 研究新型杀虫剂化合物的结构-活性关系和电子特性.
主要方法:
- 合成5-替代的1,2,4-亚二醇衍生物.
- 通过光谱分析 (IR,UV,1H NMR,13C NMR) 和元素分析确认合成的化合物.
- 对Aphis gossypii (和成年动物) 进行毒理分析,以确定LC50值.
- 计算研究包括密度函数理论 (DFT) 和边界分子轨道 (FMO) 分析.
- 针对4EY4酶酶的分子对接研究.
主要成果:
- 基于5-替代的1,2,4-thiadiazoles的新型诺夫洛克萨辛系列化合物被成功合成和表征.
- 化合物7对Aphis gossypii表现出显著的杀虫活性,LC50为0.907 mg/L.
- 根据DFT和FMO的分析,由于其最小的HOMO-LUMO间隙 (2.94 eV),化合物7具有最高的反应性.
- 分子对接揭示了化合物3,5,7和8对4EY4酶的强烈结合亲和力,超过了Thiacloprid的亲和力.
- 化合物7中碳酸和基的存在可能有助于其有效性.
结论:
- 合成的5-替代1,2,4-thiadiazole衍生物显示出作为环保无害杀虫剂的潜力.
- 化合物7是作为农药替代品进一步开发的有希望的候选物.
- 计算和生物数据支持这些新型化合物的增强生物活性和治疗潜力.
关键词:
一,二,四-亚醇 1,2,4-亚醇棉花花虫是一种虫.杀虫剂活动 杀虫剂活动诺夫洛克萨辛 (Norfloxacin) 是一种药物.太亚克洛普里德 (Thiacloprid) 是一种硫化物.有毒性指数是指毒性指数.更多相关视频
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