Rocaglamide analogue with a cyclopentatetrahydrodenzofuran skeleton was shown for the pronounced insecticidal activities. Research on the three dimensional quantitative structure activity relationship (3D-QSAR) of 26 rocaglamide analogues in the training set, was carried with comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis (CoMSIA), to build a model for giving references to synthesize analogues with better activities. The cross validated coefficient(q2) was 0. 593 and 0. 656, respectively, in the resulting CoMFA and CoMSIA models, which were used to predict the activities of the training set and 5 analogues in the testing set, showing a favorable predictive ability. Dimensional contour maps of CoMFA and CoMSIA could not only show the visualized interpretation between the important groups in the analogues and activities, but also provide a guidance to improve the structures for prominent biological activities. R1 should be retained with H-donor in the end of the twig; functional R2 and R5 groups with small steric are well for activities. The results show that H-bonding is the most important for insecticidal activities.%采用比较分子力场分析(CoMFA)和比较分子相似因子分析(CoMSIA)方法,对训练集中的26个楝酰胺(Rocaglamide)类化合物进行了三维定量构效关系(3D-QSAR)研究,最终建立的CoMFA模型和CoMSlA模型的q<'2>分别为0.593和0.656.并对测试集中的5个化合物的生物活性进行了预测,结果表明该方法具有较好的预测能力.CoMFA和CoMSIA的三维等值线图直观地解释了化合物结构中关键位置的取代基R<'1>,R<'2>及R<'5>与活性的关系:R<'1>位置的羰基应予以保留,R<'1>末端应为氢键供体,R<'1>.和R<'2>不应引入体积过大的官能团.对各种力场的贡献分析发现,氢键场对活性影响最为突出.
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