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Acta Physico-Chimica Sinica  2006, Vol. 22 Issue (02): 209-214    DOI: 10.3866/PKU.WHXB20060216
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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Abstract  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.

Key wordsN-aminoimidazoles      Inhibit the replication of HIV-1      3D-QSAR      Energy of molecular orbitals      CoMFA      MOPAC6/PM3     
Received: 14 July 2005      Published: 22 January 2006
Corresponding Authors: ZHOU Jia-ju     E-mail:
Cite this article:

QIAO Ying-xin; ZHOU Jia-ju. A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles. Acta Physico-Chimica Sinica, 2006, 22(02): 209-214.

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