嘧啶苯磺酰脲衍生物对小麦纹枯病菌体外抑菌活性的QSAR研究与分子设计.docVIP

嘧啶苯磺酰脲衍生物对小麦纹枯病菌体外抑菌活性的QSAR研宄与分子设计 DOI： 10.7612/j.issn.l0002537.2017.02.009 目的：建立嘧啶苯磺酰脲衍生物（PSU）对 小麦纹枯病菌杀菌活性（Tc）和电性距离矢量（Ev） 的定量构效关系（QSAR）模型，探讨影响Tc的结构因 素.方法：基于拓扑方法计算了 15种嘧啶苯磺酰脲衍 生物的电性距离矢量.通过最佳变量子集回归建立这 些化合物的Tc与Ev的多个QSAR模型.结果：其中最 佳三元数学模型的判定系数（R2）及逐一剔除法的交 叉验证相关系数（R2cv）分别为0.851和0.738.经统计 指标诊断，所建模型具有良好的稳健性及预测能力. 结论：根据进入此模型的E62, E59和E27可知，影响 嘧啶苯磺酰脲衍生物对小麦纹枯病菌杀菌活性的主要 因素是分子的二维结构特征一NH-，S，-OH, -CHg （g=0，1）和C等结构碎片.由结构修饰提出3种化 合物的抑菌活性（T%）均超出96.5%，有待以后生物 实验予以证实. 关键词嘧啶苯磺酰脲衍生物；小麦纹枯病 菌活性；电性距离矢量：定量构效关系；分子设计 S482.2+7； 06051 A文章 编号(2017QSAR Study on the Antifungal Activity of PyrimidinPhenyl Sulfonylurea Derivatives to Rhizoctonia Cerealis and Their Molecular Design FENG Di，ZHAO Pei, ZHAO Zhiqiang， RONG Jinchuang， WU Ping, LU Jun， FENG Changjun* (School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology，Xuzhou 221111，China) AbstractObjective： To study the quantitative structureactivity relationship (QSAR) between the antifungal activity (Tc) and the electronegativity distance vector (Ev) of 15 pyrimidinphenyl sulfonylurea derivatives (PSU)， and analyze the dominant influence structural factors of antioxidant activities. Method： The electronegativity distance vector (Ev) of PSU were calculated by the topological method. The QSAR models were established by using leapsandbounds regression analysis for the antifungal activity (Tc) of above compounds in vitro against Rhizoctonia cerealis along with the Ev. Results： The traditional correlation coefficient (R2) and the crossvalidation correlation coefficient (R2cv) of leaveoneout (LOO) are 0.851 and 0.738，respectively. The QSAR model has both favorable estimation stability and good prediction capability by statistical index tests. Conclusion： From E62， E59， E27 in the model, it shows that the main factor to affect the antifungal activity of pyrimidinphenyl sulfonylurea derivatives is a twodimensional structural characteristics of the molecular 一NH —， S， -OH, —CHg (g=0，1) and C structure fragments. Accor