Design, Synthesis and 3D‐QSAR of New Quinazolin‐4(3H)‐one Derivatives Containing a Hydrazide Moiety as Potential Fungicides,ChemistrySelect

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Design, Synthesis and 3D‐QSAR of New Quinazolin‐4(3H)‐one Derivatives Containing a Hydrazide Moiety as Potential Fungicides
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-10-14 , DOI: 10.1002/slct.201801575
Xiaobin Wang ₁ , Mengqi Wang ₁ , Jinghua Yan ₁ , Min Chen ₁ , An Wang ₁ , Yudong Mei ₁ , Weijie Si _{1,

2} , Chunlong Yang _{1,

2}

Affiliation

A series of quinazolin‐4(3H)‐one derivatives containing a hydrazide moiety were designed, synthesized and characterized in detail via FT‐IR, ¹H NMR, ¹³C NMR and HRMS spectra. The antifungal activities against Rhizoctonia solani (Rs) and Fusarium graminearum (Fg) were evaluated in vitro. The bioassay results indicated that most of the title compounds exhibited significant antifungal activities against Rs and Fg. Strikingly, the EC₅₀ values of some title compounds against Rs are obviously superior to that of the positive control carbendazim. Based on the antifungal bioassay results against Rs, the comparative molecular filed analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) models were generated to investigate the structure‐activity relationship of title compounds against Rs. The analytical results indicated that these two models exhibited good predictive accuracies and could provide significant structural insights for the design of bioactive quinazolin‐4(3H)‐one derivatives containing a hydrazide moiety.

中文翻译：

新的喹唑啉-4（3H）-1衍生物的设计，合成和3D-QSAR，该衍生物含有酰肼部分作为潜在的杀菌剂

通过FT-IR，¹ H NMR，¹³ C NMR和HRMS光谱设计，合成和表征了一系列含有酰肼部分的喹唑啉-4（3 H）-one衍生物。针对抗真菌活性水稻纹枯病菌（卢比）和禾谷镰刀菌（纤维蛋白原）的评价在体外。生物测定结果表明，大多数标题化合物对Rs和Fg均显示出显着的抗真菌活性。令人惊讶的是，某些标题化合物对Rs的EC ₅₀值明显优于阳性对照多菌灵。根据针对Rs的抗真菌生物测定结果，建立了比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）模型，以研究标题化合物与Rs的构效关系。分析结果表明，这两个模型显示出良好的预测准确性，并且可以为设计具有酰肼部分的生物活性喹唑啉-4（3 H）-one衍生物提供重要的结构见解。

更新日期：2018-10-14

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