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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第2期209-214,共6页
Acta Physico-Chimica Sinica
作者简介
Correspondent： E-mail： jjzhou@home.ipe.ac.cn; Tel： 010-62626703; Fax： 010-62561822.
