取代苯类化合物的二维息定量结构-活性相关研究

为了预测非反应性麻醉型化合物对发光菌的发光半抑制浓度,评价该类化合物的毒性效应,采用独特的二维HQSAR分析方法,根据分子碎片的类型,将分子结构转变成具有特征的分子指纹,并用数字进行标记。这些标记出的数字作为QSAR的描述符,经过偏最小二乘法计算,建立起化合物结构与生物毒性之间的相关关系,由此所获得的HQSAR预测值与实测值之间也存在较好的相关性,即-1g_(pre)EC_(50)=0.311 0.929(-1g_(exp)EC_(50))(n=13,r=0.964)。这一模型的预测效果明显优于传统的二维QSAR模型,其结果可以为定量评估同类化合物的生物毒性提供可靠依据。

Study on 2-Dimension Hologram Quantitative Structure-Activity Relationship for Substituted Benzenes

In this study, 2-dimension HQSAR analysis technique has been performed on unreactive narcotic compounds, examining the concentration values causing a 50% inhibition of bioluminescence of Photobacterium phosphoreum after 15 minutes exposure. HQSAR converts the molecules of a data set into counts of their constituent fragments. These fragment counts are then related to biological data using Partial Least Squares (PLS) analysis. A good relationship between predicted data by HQSAR and observed data were obtained: -lgpreEC50 = 0.311 0.929(-lgexpEC50) (n=13, y =0.964). Trials on a number of data sets have shown that HASAR could give more accurate results comparable with sophisticated 2D QSAR techniques for evaluation of toxicity effect.