三唑噻吩并嘧啶衍生物杀菌活性的QSAR研究  

Study on QSAR of the Bactericidal Activity for 1,2,4-Triazole-Thieno[2,3-d] Pyrimidin Derivatives to Gibberella

作　　者：岳玮[1] 冯惠[1] 冯长君[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221111

出　　处：《湖北农业科学》2017年第9期1665-1667,共3页Hubei Agricultural Sciences

基　　金：结构化学国家重点实验室开放基金项目(20160003);徐州工程学院校级课题(XKY2012307;XKY2013103)

摘　　要：为了研究三唑噻吩并嘧啶衍生物对小麦赤霉菌抑菌活性(G/%)的定量构效关系(QSAR),按照分子的拓扑环境编程计算了14种上述化合物的电性距离矢量(M_D)。通过最佳变量子集回归,建立了它们的二参数(M_(26)、M_(32))QSAR模型,非交叉验证相关系数(R^2)与逐一剔除法交叉验证相关系数(R_(cv)~2)分别为0.857、0.648,显示良好的稳健性和预测能力。根据进入模型可知,影响三唑噻吩并嘧啶衍生物对小麦赤霉菌抑菌活性的主要因素是>C-、-O等结构碎片。To study the quantitative structure-activity relationship（QSAR） of the bactericidal activity（G/%） for 1,2,4-triazole-thieno [2,3-d] pyrimidin derivatives to wheat gibberella, the molecular electronegativity distance vector （MD） of 14 above compounds were calculated by program according to molecular topological environment. The two-parameter（M26, M32） QSAR model for the compounds was constructed by leaps-and-bounds regression （LBR）. The traditional correlation coefficient （R2） and cross-validated coefficient of multiple determination （Rcv2） of leave-one-out （LOO） were 0.857 and 0.648 respectively, which demonstrated good robustness and predictive ability of the model. From the two parameters of the model, it was known that the dominant influence factors of the bactericidal activity were the molecular structure fragments：〉C-,O- in the derivatives.

关 键 词：三唑噻吩并嘧啶衍生物 小麦赤霉菌 抑菌活性 电性距离矢量 定量构效关系 

分 类 号：S482.2[农业科学—农药学] O6-051[农业科学—植物保护]