Synthesis and Molecular Design of Acetophenone Oxime Derivatives Based on Quantitative Structure-Activity Relationship

Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (22): 2583-2591. Previous Articles Next Articles

苯乙酮肟醚类化合物的合成及基于定量构效关系研究的分子设计

陈亮*^{,1，姚建华*^{,2，袁莉萍¹，曹瑾¹，黄迎²，谢微²倪长春¹，沈宙¹，栗秀丽¹，张一宾¹}}

(¹上海市农药研究所上海 200032)
(²中国科学院上海有机化学研究所上海 200032)

投稿日期:2007-05-28 修回日期:2007-08-23 发布日期:2007-11-28
通讯作者: 姚建华

Synthesis and Molecular Design of Acetophenone Oxime Derivatives Based on Quantitative Structure-Activity Relationship

CHEN Liang*^{1; YAO Jian-Hua*^{2; YUAN Li-Ping¹; CAO Jin¹; HUANG Ying^2;XIE Wei²; NI Chang-Chun¹; SHEN Zhou¹; LI Xiu-Li¹; ZHANG Yi-Bin}}

(¹ Shanghai Pesticide Research Institute, Shanghai 200032)
(² Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032)

Received:2007-05-28 Revised:2007-08-23 Published:2007-11-28
Contact: YAO Jian-Hua

Abstract

Synthesis, quantitative structure-activity relationship (QSAR) study of inhibiting activity against Sphaerotheca fuliginea and molecular design of acetophenone oxime derivatives based on quantitative structure-activity relationship were performed. The results of biological test showed that the observed inhibiting activity against Sphaerotheca fuliginea of the new compounds corresponded to the predicted. The reasonable design flow of lead compounds was applied to molecular design of acetophenone oxime derivatives which have inhibiting activity against Sphaerotheca fuliginea. The primary results showed that the model introduced in this paper not only used the most of finished work, but also decreased failing risk, consumption and pollution in development of new compounds.

Key words: Sphaerotheca fuliginea, inhibiting activity, quantitative structure-activity relationship, acetophenone oxime derivative

Cite this article

CHEN Liang*¹; YAO Jian-Hua*²; YUAN Li-Ping; CAO Jin; HUANG Ying^2;XIE Wei²; NI Chang-Chun; SHEN Zhou; LI Xiu-Li; ZHANG Yi-Bin^{. Synthesis and Molecular Design of Acetophenone Oxime Derivatives Based on Quantitative Structure-Activity Relationship[J]. Acta Chimica Sinica, 2007, 65(22): 2583-2591.}

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Baifan Wang, Yinwu He, Xin Wen, Congwei Niu, Zhen Xi. Prediction on the Resistance of Acetohydroxyacid Synthase Mutants to Herbicide Flumetsulam [J]. Acta Chimica Sinica, 2022, 80(2): 141-149.
[2]	Jiang Long, Cheng Bingchuan, Li Yu. Effect Analysis of Substituent Characteristics of PBDEs on Its Ah Receptor Binding Affinities [J]. Acta Chimica Sinica, 2014, 72(6): 743-750.
[3]	Feng Changjun. Theoretical Studies on Quantitative Structure-Activity Relationship and Structural Modification for 3-Substituted Sulfur-5- (2-Hydroxyphenyl)-4H-1,2,4-Triazole Compounds [J]. Acta Chimica Sinica, 2012, 70(04): 512-518.
[4]	Liu Jing, Guan Xiao, Peng Jianqiu. QSAR Study on ACE Inhibitory Peptides Based on Amino Acids Descriptor SHVHES [J]. Acta Chimica Sinica, 2012, 70(01): 83-91.
[5]	XIE Hu-Jun, LEI Qun-Fang, HU Xiao-Huan, XUAN Gui-Da, FANG Wen-Jun. Theoretical Calculations on 1-Substituted-2-aminobenzimidazole Derivatives and Studies on Quantitative Structure-activity Relationship (QSAR) [J]. Acta Chimica Sinica, 2011, 69(04): 399-404.
[6]	. Research on the Bioconcentration Factors of Organic Pollutants with Topological Indices and Artificial Neural Network [J]. Acta Chimica Sinica, 2008, 66(19): 2093-2098.
[7]	Li Liu. Application of Electrotopological State Index for Atom Type to the Study of Aliphatic Alcohol Toxicity Prediction [J]. Acta Chimica Sinica, 2008, 66(16): 1873-1878.
[8]	YAN Xiu-Fen; SHU Yuan-Jie²; WANG Lian-Jun; XIAO He-Ming*^,1. DFT Study on Nitroaromatics Toxicity to Golden Orfe Fish [J]. Acta Chimica Sinica, 2007, 65(17): 1789-1796.
[9]	MEI Hu^1,2, ZHOU Yuan, LIAO Zhi-Hua³, LI Zhi-Liang^,1,2. Study on Quantitative Structure-Activity Relationships of HLA-A0201 Restrictive CTL Epitopes [J]. Acta Chimica Sinica, 2006, 64(9): 949-952.
[10]	ZHOU Peng^1,2, TIAN Fei-Fei^1,3, LI Bo, WU Shi-Rong, LI Zhi-Liang*^,1,2,3. Genetic Algorithm-Based Virtual Screening of Combinative Mode for Peptide/Protein [J]. Acta Chimica Sinica, 2006, 64(7): 691-697.
[11]	YAN Xiu-Fen, XIAO He-Ming, JU Xue-Hai, GONG Xue-Dong. QSAR Study of Nitroaromatic Compounds Toxicity to the Tetrahymena pyriformis* [J]. Acta Chimica Sinica, 2006, 64(5): 375-380.
[12]	SI Hong-Zong^1,2, YAO Xiao-Jun, LIU Huan-Xiang, WANG Jie, LI Jia-Zhong, HU Zhi-De*^,1, LIU Man-Cang. Prediction of Binding Rate of Drug to Human Plasma Protein Based on Heuristic Method and Support Vector Machine [J]. Acta Chimica Sinica, 2006, 64(5): 415-422.
[13]	LIANG Gui-Zhao^1,2,3, ZHOU Peng, ZHOU Yuan^1,2,3, ZHANG Qiao-Xia, LI Zhi-Liang^,1,2. New Descriptors of Aminoacids and Their Applications to Peptide Quantitative Structure-Activity Relationship* [J]. Acta Chimica Sinica, 2006, 64(5): 393-396.
[14]	WANG Bao-Lei, WANG Jian-Guo, MA Yi, LI Zheng-Ming*, LI Yong-Hong, WANG Su-Hua. Molecular Docking and 3D-QSAR Research of Amidines of KARI Inhibitor [J]. Acta Chimica Sinica, 2006, 64(13): 1373-1378.
[15]	FENG Chang-Jun*, YANG Wei-Hua, MU Lai-Long, YANG Chun-Feng. Study of Three-Dimensional Quantitative Structure-Activity Relationship of the Bioactivity of N,N-Dimethyl-2-bromo-2-phenyl-ethylamine Derivatives to Rat [J]. Acta Chimica Sinica, 2006, 64(12): 1213-1217.

苯乙酮肟醚类化合物的合成及基于定量构效关系研究的分子设计

Synthesis and Molecular Design of Acetophenone Oxime Derivatives Based on Quantitative Structure-Activity Relationship

PDF

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments