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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 by three different modes of action.The 3D-QSAR model was established using a comparative molecular field (CoMFA) approach for a series of NAIM molecules with a common framework Is to study the relationship between biological activity and molecular orbital energy by attempting to introduce molecular orbital energies in partial least squares (PLS) analysis.Results Several models were obtained, and the contribution of molecular orbital energy to the model was 21.7% HOMO5 contributes the most to the model.