物理化学学报
物理化學學報
물이화학학보
ACTA PHYSICO-CHIMICA SINICA
2006年
2期
209-214
,共6页
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
N-氨基咪唑%抑製HIV-1複製%三維定量構效關繫%分子軌道能量%比較分子場方法%MOPAC6/PM3
N-안기미서%억제HIV-1복제%삼유정량구효관계%분자궤도능량%비교분자장방법%MOPAC6/PM3
N-aminoimidazoles,Inhibit the replication of HIV-1,3D-QSAR,Energy of molecular orbitals,CoMFA,MOPAC6/PM3
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-氨基咪唑(NAIMs)能通過三種不同的作用方式抑製HIV-1的複製.用比較分子場(CoMFA)方法對一繫列有共同骨架的NAIM分子建立3D-QSAR模型.與以往模型不同的是,在偏最小二乘(PLS)分析中嘗試引入分子軌道能量的信息來研究生物活性與分子軌道能量的關繫.結果得到瞭幾箇模型,分子軌道能量對模型的貢獻能為21.7%,軌道HOMO5對模型的貢獻最大.
N-안기미서(NAIMs)능통과삼충불동적작용방식억제HIV-1적복제.용비교분자장(CoMFA)방법대일계렬유공동골가적NAIM분자건립3D-QSAR모형.여이왕모형불동적시,재편최소이승(PLS)분석중상시인입분자궤도능량적신식래연구생물활성여분자궤도능량적관계.결과득도료궤개모형,분자궤도능량대모형적공헌능위21.7%,궤도HOMO5대모형적공헌최대.
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.
