带有分子轨道能量的3D-QSAR对N-氨基咪唑的研

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.

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

N-aminoimidazoles (NAIMs) can inhibit the replication of HIV-1 in three different modes. From a set ofNAIM molecules with similar backbone, a 3D-QSAR model has been made by means of the comparative molecularfield analysis (CoMFA) approach. Unlike common 3D-QSAR approaching, in PLS (partial least-squares) analysis wetry to import the energy information of molecular orbitals into the model, in order to investigate the relationshipbetween bio-activity and molecular orbital energies. The results show that several models were achieved, and thecontribution of the energies of molecular orbitals reached to 21.7% in the combination model, especially the energy ofthe HOMO5 has the most contribution.