3D-Quantitative Structure-activity Relationship of Insecticidal Oxime-ether Compounds Containing Sulfur(Oxygen)

Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (3): 464.

• Articles • Previous Articles Next Articles

3D-Quantitative Structure-activity Relationship of Insecticidal Oxime-ether Compounds Containing Sulfur(Oxygen)

LIU Ai-Ping^1,2, LU Ai-Jun³, HUANG Ming-Zhi², CHEN Can², LIU Xing-Ping², LIU Zhao-Jie¹, YAO Jian-Ren^2,4

1. Institute of Organic Synthesis, Center China Normal University, Wuhan 430079, China;
2. Hunan Research Institute of Chemical Industry, Hunan Branch of National Pesticide R & D South Center, Changsha 410007, China;
3. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China;
4. Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100094, China

Received:2003-12-05 Online:2005-03-10 Published:2005-03-10

Abstract

Abstract: The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q² of cross validation and the relation coefficient r² of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.

Key words: Oxime-ethers containing sulfur(oxygen), 3D-QSAR, CoMFA

CLC Number:

O626

TrendMD:

LIU Ai-Ping, LU Ai-Jun, HUANG Ming-Zhi, CHEN Can, LIU Xing-Ping, LIU Zhao-Jie, YAO Jian-Ren, . 3D-Quantitative Structure-activity Relationship of Insecticidal Oxime-ether Compounds Containing Sulfur(Oxygen)[J]. Chem. J. Chinese Universities, 2005, 26(3): 464.

[1]	TANG Guanghui, ZHANG Ya, ZHANG Yuping, ZHOU Pengpeng, LIN Zhihua, WANG Yuanqiang. Molecular Docking, QSAR and Molecular Dynamics Simulation on Phosphorus Containing Pyrimidines as CDK9 Inhibitors^† [J]. Chem. J. Chinese Universities, 2017, 38(11): 2061.
[2]	LIU Benguo, LIU Jiangwei, LI Jiaqi, GENG Sheng, MO Haizhen, LIANG Guizhao. 3D-QSAR and Interaction Mechanism of Flavonoids s P-glycoprotein Inhibitors^† [J]. Chem. J. Chinese Universities, 2017, 38(1): 41.
[3]	WANG Meiyi, MA Yi, WANG Haiying, CAO Gang, LI Zhengming. Kinetics of the Chemical Hydrolysis and 3D-QSAR Study of 5-Substituted Benzenesulfonylurea Compounds^† [J]. Chem. J. Chinese Universities, 2016, 37(9): 1636.
[4]	MIAO Xia, LIANG Gui-Zhao. Molecular Design of PTH Derivatives as Tau Protein Inhibitors Using R-Group Search Technology [J]. Chem. J. Chinese Universities, 2012, 33(10): 2263.
[5]	ZHOU Yi-Hui, DUAN Hong-Xia, FU Bin, MA Yong-Qiang, DU Feng-Pei, WANG Ming-An, QIN Zhao-Hai. 3D\\|QSAR Study of Rocaglamide Analogues [J]. Chem. J. Chinese Universities, 2011, 32(5): 1088.
[6]	HU Song-Qing*, MI Si-Qi, JIA Xiao-Lin, GUO Ai-Ling, CHEN Sheng-Hui, ZHANG Jun, LIU Xin-Yong. 3D-QSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors [J]. Chem. J. Chinese Universities, 2011, 32(10): 2402.
[7]	SHEN Xiao-Xia, XU Sheng-Zhen, CHEN Chang-Shui. 3D-QSAR Study of N-Nitro Urea Derivatives with Herbicidal Activity [J]. Chem. J. Chinese Universities, 2010, 31(12): 2419.
[8]	WANG Mei-Yi, MA Yi, LI Zheng-Ming*, WANG Su-Hua. 3D-QSAR Study of Novel 5-Substituted Benzenesulfonylurea Compounds [J]. Chem. J. Chinese Universities, 2009, 30(7): 1361.
[9]	LI Jia-Bin, LIU Hai-Chun, ZHANG Li, WANG Tao, JIANG Zhen-Zhou3, XIA Lin*. Searching for Novel Lead Compounds of α₁-AR Antagonists: Synthesis, Bioassays and 3D-QSAR of 2-[4-(Aryloxyalkyl)-piperazin-1-yl]benzo[d]oxazole Compounds [J]. Chem. J. Chinese Universities, 2009, 30(5): 903.
[10]	ZHANG Liang, XIANG Yu-Hong, Zhang Zhuo-Yong*. Studies on Hydroxamic Acid Histone Deacetylase Inhibitors(HDACI) by Molecular Docking and CoMFA [J]. Chem. J. Chinese Universities, 2009, 30(11(1)): 52.
[11]	BAN Shu-Rong, NIU Cong-Wei, CHEN Wen-Bin, REN Xiao-Bai, YU Zhi-Hong, XI Zhen. Interaction and CoMFA Studies on A. thaliana Acetohydroxyacid Synthase by Sulfonylureas [J]. Chem. J. Chinese Universities, 2007, 28(3): 543.
[12]	ZHU Jie, SHENG Chun-Quan, ZHANG Min, SONG Yun-Long, CHEN Jun, YU Jian-Xin, YAO Jian-Zhong, LIAO Zhen-Yuan, ZHANG WAN-Nian. 3D-QSAR Study of a Series of Novel Benzofuran NMT Inhibitors [J]. Chem. J. Chinese Universities, 2006, 27(2): 287.
[13]	REN Tian-Rui, SHEN Bin, PEI Jian-Feng, WANG Yong-Sheng, XIANG Wen-Sheng . Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors [J]. Chem. J. Chinese Universities, 2005, 26(3): 546.
[14]	HE Yan-Ping, HU Hai-Rong, XU Liao-Sa, MENG Ge, FAN Kan-Nian, CHEN Fen-Er. Structure-activity Relationship Studies on 6-Naphthylmethyl Substituted HEPT Derivatives as Non-nucleoside Reverse Transcriptase Inhibitors Based on Molecular Docking [J]. Chem. J. Chinese Universities, 2005, 26(2): 254.
[15]	MA Yi, JIANG Lin, LI Zheng-Ming, LAI Cheng-Ming . 3D-QSAR Study on N-(4-Substituted pyrimidin-2-yl) Benzyl Sulfonylurea and Phenoxy Sulfonylurea [J]. Chem. J. Chinese Universities, 2004, 25(11): 2031.

3D-Quantitative Structure-activity Relationship of Insecticidal Oxime-ether Compounds Containing Sulfur(Oxygen)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments