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基于3D-QSAR模型的1,2,4-Triazole Schiff基剂的合成和抗真菌特性
Yun Hao1, Yunrui Feng1, Yangming Dong1
1School of Chemical Engineering, Northwest University, Xi'an, 710100, China E-mail: address.
Chemistry & biodiversity
|February 23, 2024
概括
使用3D-QSAR设计了新的三醇希夫基化合物,并合成以抑制Fusarium graminearum. 两个化合物,DES-3和DES-5,与标准药物,triadimenol相比,显示出更高的抗真菌活性.
科学领域:
- 药用化学 医学化学
- 农业化学研究 农业化学研究
- 计算化学的计算化学
背景情况:
- 虫虫 (Fusarium graminearum) 导致农作物遭受重大损失.
- 三醇希夫基是一种有前途的抗真菌剂.
- 预测模型有助于发现新的生物活性化合物.
研究的目的:
- 开发一个3D-QSAR模型来预测三醇希夫基的抗真菌活性,以对抗Fusarium graminearum.
- 合成和评估新的三醇希夫基衍生物.
- 为了确定农业应用的新型强效杀菌剂.
主要方法:
- 定量结构-活动关系 (3D-QSAR) 建模.
- 三醇希夫基化合物的合成.
- 在体外抗真菌测试以确定EC50值.
- 高分辨率质谱 (HRMS),核磁共振 (NMR) 和X射线晶体学用于结构确认.
- 分子对接以调查与异酸盐酶 (ICL) 的相互作用.
主要成果:
- 建立了一个可靠的3D-QSAR模型 (q2=0.51,r2=0.982).
- 设计了30种新型化合物,合成了7种.
- 化合物DES-3和DES-5表现出对Fusarium graminearum的增强抑制作用 (EC50值分别为9.915 mg/L和9.384 mg/L),表现优于标准药物三亚丁醇 (EC50=10.820 mg/L).
- 分子对接表明,具有电子捐赠R组的化合物具有更高的生物活性.
结论:
- 开发的3D-QSAR模型准确地预测了三醇希夫基的抗真菌活性.
- 合成的化合物DES-3和DES-5代表了新型真菌杀菌剂的有希望的候选者.
- 对这些化合物的进一步研究可能会导致针对Fusarium graminearum的有效策略.
关键词:
1,2,4-三 希夫基 1,2,4-三 希夫基3D-QSAR 是一个3D-QSAR.它具有抗真菌活性,具有抗真菌活性.生物活动是生物活动.类植物 (Fusarium graminearum) 是一种植物.分子设计分子设计.结构与活动之间的关系.综合设计的设计方案更多相关视频
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