Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (02): 209-214.doi: 10.3866/PKU.WHXB20060216

• ARTICLE • Previous Articles     Next Articles

A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles

QIAO Ying-xin; ZHOU Jia-ju   

  1. 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
  • Received:2005-07-14 Revised:2005-10-14 Published:2006-01-22
  • Contact: ZHOU Jia-ju

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 words: N-aminoimidazoles, Inhibit the replication of HIV-1, 3D-QSAR, Energy of molecular orbitals, CoMFA, MOPAC6/PM3