Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2006,Vol.22>> Issue(02)>> 209-214     doi: 10.3866/PKU.WHXB20060216         中文摘要
A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles
QIAO Ying-xin; ZHOU Jia-ju
State Key Laboratory of Biochemical Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100083, P. R. China; Graduate School of the Chinese Academy of Sciences, Beijing 100049, P. R. China
Full text: PDF (278KB) Export: BibTeX | EndNote (RIS)
N-aminoimidazoles (NAIMs) can inhibit the replication of HIV-1 in three different modes. From a set of NAIM molecules with similar backbone, a 3D-QSAR model has been made by means of the comparative molecular field analysis (CoMFA) approach. Unlike common 3D-QSAR approaching, in PLS (partial least-squares) analysis we try to import the energy information of molecular orbitals into the model, in order to investigate the relationship between bio-activity and molecular orbital energies. The results show that several models were achieved, and the contribution of the energies of molecular orbitals reached to 21.7% in the combination model, especially the energy of the HOMO5 has the most contribution.

Keywords: N-aminoimidazoles   Inhibit the replication of HIV-1   3D-QSAR   Energy of molecular orbitals   CoMFA   MOPAC6/PM3  
Received: 2005-07-14 Accepted: 2005-10-14 Publication Date (Web): 2006-01-22
Corresponding Authors: ZHOU Jia-ju Email: jjzhou@home.ipe.ac.cn


Cite this article: QIAO Ying-xin; ZHOU Jia-ju. A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles[J]. Acta Phys. -Chim. Sin., 2006,22 (02): 209-214.    doi: 10.3866/PKU.WHXB20060216
1. KANG Cong-Min, ZHAO Xu-Hao, WANG Xin-Yu, CHENG Jia-Gao, LÜ Ying-Tao.QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(02): 431-438
2. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
3. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
4. Wang Bao-Lei;Ma Ning;Wang Jian-Guo;Ma Yi;Li Zheng-Ming;Li Yong-Hong.3D-QSAR Analysis of New Sulfonylureas Related to Their Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2004,20(06): 577-581
5. Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng.Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1108-1113
6. Peng Tao;Pei Jian-Feng;Zhou Jia-Ju.Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19(02): 163-166
7. Zhu Li-Li;Xu Xiao-Jie.3D-QSAR Analyses of Melatonin Antagonists[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1087-1092
8. Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin.Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones[J]. Acta Phys. -Chim. Sin., 2002,18(06): 513-516
9. Yang Guang-Fu, Liu Hua-Yin, Yang Xiu-Feng, Yang Hua-Zheng.CoMFA Studies on Herbicidal 1,2,4-Triazolo[1,5-a]pyrimidine-2-Sulfonanilides[J]. Acta Phys. -Chim. Sin., 1999,15(02): 190-192
10. Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming.3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates[J]. Acta Phys. -Chim. Sin., 1998,14(05): 444-447
11. Luo Zhao-Wen, Wang Dan-Dan, Lai Lu-Hua, Xu Xiao-Jia, Li Chong-Xi.3D-QSAR Studies of Galanthamine and Analogs[J]. Acta Phys. -Chim. Sin., 1995,11(05): 419-423
12. LIN Feng, FU Xin-Mei, WANG Chao, JANG Si-Yu, WANG Jing-Hui, ZHANG Shu-Wei, YANG Ling, LI Yan.QSAR, Molecular Docking and Molecular Dynamics on 3C-like Protease Inhibitors[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top