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| 环己烯类神经氨酸酶抑制剂的三维定量构效关系研究 | |
| 引用本文： | 郑会勤,魏冬青,李云.环己烯类神经氨酸酶抑制剂的三维定量构效关系研究[J].信阳师范学院学报(自然科学版),2011,24(3):331-333,346. |
| 作者姓名： | 郑会勤 魏冬青 李云 |
| 作者单位： | 1. 河南教育学院化学系,河南郑州,450046 2. 上海交通大学生命与科学技术学院,上海,200240 3. 天津公安警官职业学院,天津,300382 |
| 基金项目： | 天津市科委自然基金重点项目 |
| 摘 要： | 环己烯类神经氨酸酶抑制剂是目前效果最好的流感病毒抑制剂.选取26个典型的环己烯类神经氨酸酶抑制剂,应用比较分子力场分析(CoMFA)方法,研究它们与神经氨酸酶(NA)的相互作用,建立了环己烯类NA抑制剂与NA的三维定量构效关系(3D-QSAR)模型.该模型的最佳非交叉验证系数R2为0.991,交叉验证系数R2cv为0.760,检测值F为521.53,标准偏差SEE为0.098,立体场、静电场的贡献分别为74.6%、25.4%,最佳主成分为4,这表明模型具有很强的稳定性和预测能力.用该模型对随机挑选的3个化合物进行预测,得到了满意的结果. |
| 关 键 词： | 环己烯 神经氨酸酶 抑制剂 三维定量构效关系 比较分子力场 |
Three Dimensional Quantitative Structure-activity Relationship of Cyclohexene Neuraminidase Inhibitors |
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| ZHENG Hui-qin,WEI Dong-qing,LI Yun.Three Dimensional Quantitative Structure-activity Relationship of Cyclohexene Neuraminidase Inhibitors[J].Journal of Xinyang Teachers College(Natural Science Edition),2011,24(3):331-333,346. | |
| Authors: | ZHENG Hui-qin WEI Dong-qing LI Yun |
| Institution: | ZHENG Hui-qin1,WEI Dong-qing2,LI Yun3(1.Department of Chemistry,Henan Institute of Education,Zhengzhou 450046,China,2.College of Life Sciences and Technology,Shanghai Jiaotong University,Shanghai 200240,3.Tianjin Public Security Police Vocational College,Tianjin 300382,China) |
| Abstract: | Cyclohexene neuraminidase inhibitors are the best inhibitors of influenza virus.The interaction of between neuraminidase and 26 cyclohexene neuraminidase inhibitors were studied by comparative molecule field analysis(CoMFA).The 3D-QSAR model was constructed with the cross validated correlation of R2cv=0.760,non-cross-validation correlation coefficient of R2=0.991,F value of 521.53 and standard deviation of 0.098.The results shown that the optimum main component is 4 and the contribution of steric field and ... |
| Keywords: | cyclohexene neuraminidase inhibitor 3D-QSAR CoMFA |
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