[基于原子相互作用场三维全息向量的四氢咪唑并苯二氮䓬酮类抗HIV药物定量构效关系研究]
[Quantitative structure-activity relationship study of tetrahydroimidazobenzodiazepinone anti-HIV drug using three-dimensional holographic vector of atomic interaction field].
作者信息
Tong Jian-bo, Liang Gui-zhao, Zhou Peng, Zhang Sheng-wan, Zeng Hi, Li Mei-ping, Li Zhi-liang
机构信息
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China.
出版信息
Yao Xue Xue Bao. 2006 Jul;41(7):654-8.
AIM
To study the quantitative structure-activity relationship ( QSAR) of 23 tetrahydroimidazobenzodiazepinone (TIBO) as anti-HIV drug.
METHODS
A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression (PLS) model was built.
RESULTS
The obtained model with the cumulative multiple correlation coefficient (Rcum(2)), cumulative cross-validated (Qcum(2)) and standard error of estimation (SD) were Rcum(2) = 0. 824, Qcum(2) = 0.778 and SD = 0.56, respectively. The model had favorable estimation stability and good prediction capabilities.
CONCLUSION
Satisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of TIBO.
目的
研究23种四氢咪唑并苯二氮杂䓬酮（TIBO）类抗艾滋病病毒药物的定量构效关系（QSAR）。
方法
采用新开发的三维原子相互作用场全息向量（3D-HoVAIF）描述23种抗艾滋病病毒药物TIBO的化学结构，建立偏最小二乘回归（PLS）模型。
结果
得到的模型的累积复相关系数（Rcum(2)）、累积交叉验证系数（Qcum(2)）和估计标准误差（SD）分别为Rcum(2)=0.824、Qcum(2)=0.778和SD=0.56。该模型具有良好的估计稳定性和预测能力。
结论
令人满意的结果表明，具有明确物理化学意义且易于进行结构解释的3D-HoVAIF能够较好地表达与TIBO生物活性相关的信息。
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