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
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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:

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
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