Study on Amphipathic Modification and QSAR of Volatile Turpentine Analogues as Value-Added Botanical Fungicides against Crop-Threatening Pathogenic Fungi
Study on Amphipathic Modification and QSAR of Volatile Turpentine Analogues as Value-Added Botanical Fungicides against Crop-Threatening Pathogenic Fungi
复制标题
挥发性松节油类似物作为增值植物源杀菌剂对抗农作物病原真菌的两亲改性和 QSAR 研究
DOI：
10.1021/acssuschemeng.6b00236
复制
发表时间：
2016-05-01
影响因子：
8.4
通讯作者：
Shen, Minggui
中科院分区：
文献类型：
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作者：
Gao, Yanqing;Tian, Xiangrong;Shen, Minggui
鉴于其潜在的农业活性，人们对这一可生物再生的丰富天然资源的应用进行了大量的研究。合成了三个系列的松节油衍生物类似物，研究其合适的两亲性。对三种病原微生物进行了杀菌活性评价。除了总体良好的效果外，发现化合物2-羟乙基羧酸酯5 k和2-（2-羟基乙氧基）乙基羧酸酯5l表现出极端活性，对玉米大斑病菌的IC 50值为6.013和6.610 μg/mL，其接近于对照多菌灵。初步的构效关系分析表明，具有适当的两亲性和较小的空间位阻的化合物表现出更好的性能。同时建立了定量构效关系模型（R2 = 0.9548，F = 47.82，S2 = 0.0125），并表明两个最重要的结构特征为：
In view of potential agro activity of turpentine analogues, many studies have been conducted on the application of this biorenewable and abundant natural resource. Three series analogues of derivatives from volatile turpentine were prepared to study suitable amphipathic properties. The evaluation of fungicidal activity was carried out against three pathogenic microbials. In addition to the overall good effect, it was found that compounds 2-hydroxyethyl carboxylate, 5k, and 2-(2-hydroxyethoxy)ethyl carboxylate, 5l, demonstrated extreme activity, with IC50 values of 6.013 and 6.610 μg/mL against Setosphaeria turcica, which were close to the control carbendazim. The preliminary structure–activity relationship (SAR) was analyzed, and compounds with appropriate amphipathic features and small steric hindrance displayed more desirable performances. Meanwhile, the quantitative structure–activity relationship (QSAR) model (R2 = 0.9548, F = 47.82, S2 = 0.0125) was built and indicated that the most two important str...