1，3，5-三嗪-2，4-二酮类抗植物病毒剂的QSAR研究  

QSAR Study of 2,4-Dioxohexahydro-1,3,5-triazine Antiphytovirucides

作　　者：戴志群[1] 曲凡歧[2] 

机构地区：[1]武汉工业学院化学与环境工程系,武汉430023 [2]武汉大学化学与分子科学学院,武汉430072

出　　处：《农药》2008年第1期24-25,28,共3页Agrochemicals

摘　　要：计算了20个1,3,5-三嗪-2,4-二酮类化合物的最高占据轨道能级、最低空轨道能级、摩尔折射率、clogP等结构和量子化学参数,对化合物的抗病毒活性(pI50)进行了定量结构-活性关系(QSAR)研究,建立了相应的QSAR方程,r为0.925,F为24.19。通过该方程可推测化合物的抗病毒活性大小主要取决于其疏水性质和立体因素。同时利用上述方程对化合物的抗病毒活性进行了理论预测,结果表明该方程具有较高的活性预测作用。The configuration and quantum chemistry parameters of 20 2,4-dioxohexahydro-1,3,5-triazine such as EHOMO, ELUMO, molar refractivity（MR） and clogP were calculated. Quantitative structure-activity relationships （QSAR） were developed for the antiviral activity. Accordingly QSAR equation was established, r=0.9285, F=24.19. The equation indicated that antiviral activity mostly lie on the hydrophobicity and stereo-structure of the compounds. Predicted values of the antiviral activity were calculated by former equation. The results show that the equation has a good predictive capability.

关 键 词：1 3 5-三嗪-2 4-二酮 定量构效关系 抗植物病毒剂 

分 类 号：TQ450.2[化学工程—农药化工]