物理化学学报 >> 2006, Vol. 22 >> Issue (02): 209-214.doi: 10.3866/PKU.WHXB20060216

研究论文 上一篇    下一篇

带有分子轨道能量的3D-QSAR对N-氨基咪唑的研

乔颖欣; 周家驹   

  1. 中国科学院过程工程研究所, 生物化学学国家重点实验室, 北京 100083; 中国科学院研究生院, 北京 100049
  • 收稿日期:2005-07-14 修回日期:2005-10-14 发布日期:2006-01-22
  • 通讯作者: 周家驹 E-mail:jjzhou@home.ipe.ac.cn

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 E-mail:jjzhou@home.ipe.ac.cn

PDF

3468

赞

摘要： N-氨基咪唑(NAIMs)能通过三种不同的作用方式抑制HIV-1的复制. 用比较分子场（CoMFA）方法对一系列有共同骨架的NAIM分子建立3D-QSAR模型. 与以往模型不同的是，在偏最小二乘（PLS）分析中尝试引入分子轨道能量的信息来研究生物活性与分子轨道能量的关系. 结果得到了几个模型，分子轨道能量对模型的贡献能为21.7%，轨道HOMO5对模型的贡献最大.

关键词: N-氨基咪唑, 抑制HIV-1复制, 三维定量构效关系, 分子轨道能量, 比较分子场方法, MOPAC6/PM3

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