| Binding Model and 3D-QSAR of 3-（2-Chloropyrid-5- ylmethylamino）-2-cyanoacrylates as PSⅡ Electron Transport Inhibitor |
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| 引用本文： | 韩晓峰,刘玉秀,刘莹,来鲁华,黄润秋,汪清民.Binding Model and 3D-QSAR of 3-（2-Chloropyrid-5- ylmethylamino）-2-cyanoacrylates as PSⅡ Electron Transport Inhibitor[J].中国化学,2007,25(8):1135-1138. |
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| 作者姓名： | 韩晓峰 刘玉秀 刘莹 来鲁华 黄润秋 汪清民 |
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| 作者单位： | [1]BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China [2]Center for Theoretical Biology, Peking University, Beijing 100871, China [3]State Key Laboratory of Elemento-organic Chemistry, Institute of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China |
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| 基金项目： | HAN Xiao-Feng, LIU Yu-Xiu Both authors contributed equally to this work. Project supported by the National Key Project for Basic Research （No. 2003CB114400） and Ministry of Science and Technology of China （No.2003AA235010）. |
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| 摘 要： | The binding model of 3-（2-chloropyrid-5-ylmethylamino）-2-cyanoacrylate photosystem Ⅱ （PSⅡ） electron transport inhibitors with the D 1 protein of PSII was built. The high herbicidal activity of this kind of inhibitors was explained by docking studies： in addition to usual factors, the N atom on the pyridine ring could form an H-bond with the backbone amide of Phe265 on the D1 protein. 3D-QSAR analysis on sixteen 3-（2-chloropyrid-5-yl- methylamino）-2-cyanoacrylate compounds was performed using CoMFA method to explain the nature of interactions between the compounds and D1 protein. These studies may provide useful insights for designing new PSII electron transport inhibitors.
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| 关 键 词： | 3-(2-氯吡啶-5-甲氨基 )-2-氰基丙烯酸 希尔反应活性 光合体系 电子迁移 抑制剂 3D-QSAR |
| 修稿时间： | 2006-12-182007-04-09 |
Binding Model and 3D-QSAR of 3-（2-Chloropyrid-5- ylmethylamino）-2-cyanoacrylates as PSⅡ Electron Transport Inhibitor |
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| HAN Xiao-Feng, LIU Yu-Xiu, LIU Ying, LAI Lu-Hua,HUANG Run-Qiu,WANG Qing-Min.Binding Model and 3D-QSAR of 3-（2-Chloropyrid-5- ylmethylamino）-2-cyanoacrylates as PSⅡ Electron Transport Inhibitor[J].Chinese Journal of Chemistry,2007,25(8):1135-1138. |
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| Authors: | HAN Xiao-Feng LIU Yu-Xiu LIU Ying LAI Lu-Hua HUANG Run-Qiu WANG Qing-Min |
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| Institution: | 1. BNLMS, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China ;2. Center for Theoretical Biology, Peking University, Beijing 100871, China ;3. State Key Laboratory of Elemento-organic Chemistry, Institute of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | The binding model of 3‐(2‐chloropyrid‐5‐ylmethylamino)‐2‐cyanoacrylate photosystem II (PSII) electron transport inhibitors with the D1 protein of PSII was built. The high herbicidal activity of this kind of inhibitors was explained by docking studies: in addition to usual factors, the N atom on the pyridine ring could form an H‐bond with the backbone amide of Phe265 on the D1 protein. 3D‐QSAR analysis on sixteen 3‐(2‐chloropyrid‐5‐ylmethylamino)‐2‐cyanoacrylate compounds was performed using CoMFA method to explain the nature of interactions between the compounds and D1 protein. These studies may provide useful insights for designing new PSII electron transport inhibitors. |
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| Keywords: | 3-（2-chloropyrid-5-ylmethylamino）-2-cyanoacrylates Hill reaction activity photosystem Ⅱ electron transport inhibitor binding model 3D-QSAR |
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