Please wait a minute...
Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (05): 444-447    DOI: 10.3866/PKU.WHXB19980512
Article     
3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates
Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming
Institute of Crystallography,Tianjin Normal University,Tianjin 300074
Download:   PDF(630KB) Export: BibTeX | EndNote (RIS)      

Abstract  

 A set of 20 novel imidazole-1-carboxylates compounds inhibiting botrylis cinerea has been investigated by Comparative Molecular Field Analysis (CoMFA). Quantitative Structure -Activity Relationship (3D - QSAR) model with high prediction has been obtained. The result showed that the steric effect is the dominant factor affecting the activity. And the stock action of aromatic rings which may by related to the recognition of acceptor has been found.



Key wordsImidazole-1-carboxylates      3D-QSAR      Inhibitor      Stock action of aromatic rings     
Received: 08 September 1997      Published: 15 May 1998
Corresponding Authors: Wang Jin-Ling   
Cite this article:

Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming. 3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates. Acta Physico-Chimica Sinica, 1998, 14(05): 444-447.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19980512     OR     http://www.whxb.pku.edu.cn/Y1998/V14/I05/444

[1] DING Xiaoqin, DING Junjie, LI Dayu, PAN Li, PEI Chengxin. Toxicity Prediction of Organoph Osphorus Chemical Reactivity Compounds Based on Conceptual DFT[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 314-322.
[2] YUAN Lian, LIU Yu-Jiao, HE Huan, JIANG Feng-Lei, LI Hui-Rong, LIU Yi. Microcalorimetric Analysis of Isolated Rat Liver Mitochondrial Metabolism under Different Conditions[J]. Acta Physico-Chimica Sinica, 2018, 34(1): 73-80.
[3] LIU Fu-Feng, FAN Yu-Bo, LIU Zhen, BAI Shu. Molecular Mechanism Underlying Affinity Interactions between ZAβ3 and the Aβ16-40 Monomer[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1905-1914.
[4] DENG Yu-Ling, YU Lu, HUANG Qiang. A Multi-Target Docking System of Human Kinome[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2355-2363.
[5] MENG Xian-Mei, ZHANG Shao-Long, ZHANG Qing-Gang . Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2016, 32(2): 436-444.
[6] LIN Feng, FU Xin-Mei, WANG Chao, JIANG Si-Yu, WANG Jing-Hui, ZHANG Shu-Wei, YANG Ling, LI Yan. QSAR, Molecular Docking and Molecular Dynamics of 3C-like Protease Inhibitors[J]. Acta Physico-Chimica Sinica, 2016, 32(11): 2693-2708.
[7] LUO Qi-Yao, WANG Zi-Yun, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren. Improved Docking-Based Virtual Screening Using the Score Correction Strategy for Specific Endothelial Lipase Inhibitors Identification[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2606-2619.
[8] HE Bing, LUO Yong, LI Bing-Ke, XUE Ying, YU Luo-Ting, QIU Xiao-Long, YANG Teng-Kuei. Predicting and Virtually Screening Breast Cancer Targeting Protein HEC1 Inhibitors by Molecular Descriptors and Machine Learning Methods[J]. Acta Physico-Chimica Sinica, 2015, 31(9): 1795-1802.
[9] ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin. Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors[J]. Acta Physico-Chimica Sinica, 2015, 31(12): 2395-2404.
[10] WANG Tai-Yang, ZOU Chang-Jun, LI Dai-Xi, CHEN Zheng-Long, LIU Yuan, LI Xiao-Ke, LI Ming. Theoretical Investigation on Cyclodextrin Inclusion Complexes with Organic Phosphoric Acid as Corrosion Inhibitor[J]. Acta Physico-Chimica Sinica, 2015, 31(12): 2294-2302.
[11] LIU Hai-Chun, LU Shuai, RAN Ting, ZHANG Yan-Min, XU Jin-Xing, XIONG Xiao, XU An-Yang, LU Tao, CHEN Ya-Dong. Accurate Activity Predictions of B-Raf Type II Inhibitors via Molecular Docking and QSAR Methods[J]. Acta Physico-Chimica Sinica, 2015, 31(11): 2191-2206.
[12] ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji. Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 371-381.
[13] LI Bing-Ke, CONG Yong, TIAN Zhi-Yue, XUE Ying. Predicting and Virtually Screening the Selective Inhibitors of MMP-13 over MMP-1 by Molecular Descriptors and Machine Learning Methods[J]. Acta Physico-Chimica Sinica, 2014, 30(1): 171-182.
[14] LI Xiang-Hong, XIE Xiao-Guang. Inhibition Effect of Pyrimidine Derivatives on the Corrosion of Steel in Hydrochloric Acid Solution[J]. Acta Physico-Chimica Sinica, 2013, 29(10): 2221-2231.
[15] CONG Yong, XUE Ying. Quantitative Structure-Activity Relationship Study of the Non-Nucleoside Inhibitors of HCV NS5B Polymerase by Machine Learning Methods[J]. Acta Physico-Chimica Sinica, 2013, 29(08): 1639-1647.