Multidimensional Quantitative Structure–Activity Relationships of Diacylhydrazine Toxicity to Lepidopteran and Coleopteran Insect Pests
Multidimensional Quantitative Structure–Activity Relationships of Diacylhydrazine Toxicity to Lepidopteran and Coleopteran Insect Pests
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二酰肼对鳞翅目和鞘翅目害虫毒性的多维定量构效关系
DOI：
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发表时间：
2008
期刊：
影响因子：
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通讯作者：
Y. Nakagawa
中科院分区：
文献类型：
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作者：
R. Hormann;G. Smagghe;Y. Nakagawa
测定了 77 种二酰肼 (DAH) 的杀虫活性指数，即导致 50% 处理的昆虫死亡的中位致死剂量 (pLD(50)) 值，以对抗甜菜夜蛾 (Spodoptera exigua)、水稻二化螟 (Chilo Preventalis) 和科罗拉多马铃薯甲虫 (Leptinotarsa decemlineata) 的幼虫。针对每种昆虫毒性构建了一系列多维比较分子场分析（CoMFA）定量构效关系（QSAR）模型，并通过67人训练集的q（2）和10人测试集的r（2）对这些模型进行评估。考虑异常值后，首选模型产生的 r(2) 值在 0.77 - 088 范围内。q(2) 值在 0.54 - 0.62 范围内，测试集 r(2) 值在 0.54 - 0.72 范围内，外部 q(2) 值在 0.31 - 0.58 范围内。考虑到蜕皮激素受体（EcR）LBD序列比对和相对于已知结晶烟夜蛾EcR LBD/By 106830全感受器的推定接触残基，每种昆虫毒性的结构-活性关系可以部分但不完全合理化。替代配体姿势或 LBD 重塑可能涉及 DAH 化学型的成员。
Insecticidal activity indices, i.e., median lethal dose causing mortality in 50% of insects treated (pLD(50)) values, of 77 Diacylhydrazines (DAHs) were determined against larvae of the Beet Armyworm (Spodoptera exigua), the rice stem borer (Chilo suppressalis), and the Colorado Potato Beetle (Leptinotarsa decemlineata). A series of multidimensional Comparative Molecular Field Analysis (CoMFA) Quantitative Structure-Activity Relationship (QSAR) models was constructed for each type of insect toxicity, and these models were evaluated by q(2) of 67-member training sets and r(2) of ten-memberr test sets. Favored models yielded r(2) values in the range of 0.77 - 088. q(2) values in the range of 0.54 - 0.62 after consideration of outliers, test set r(2) values in the range of 0.54 - 0.72, and external q(2) values in the range of 0.31 - 0.58. The structure - activity relationships for each type of insect toxicity can be partially, but not entirely, rantionalized in view of Ecdysone Receptor (EcR) LBD sequence alignments and putative contact residues relative to the known crystallized Heliothis virescens EcR LBD/By 106830 holoreceptor. Alternate ligand poses or LBD remodeling may pertain across members of the DAH chemotype.
影响因子：
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作者：
Riddiford, L M;Cherbas, P;Truman, J W
通讯作者：
Truman, J W