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Citation: QIAO Ying-xin, ZHOU Jia-ju. A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles[J]. Acta Physico-Chimica Sinica, ;2006, 22(02): 209-214. doi: 10.3866/PKU.WHXB20060216 shu

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

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 Date: 14 July 2005
Available Online: 22 January 2006

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.
- N-aminoimidazoles;Inhibit the replication of HIV-1;3D-QSAR;Energy of molecular orbitals;CoMFA;MOPAC6/PM3
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