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二萜类生物碱是一种从植物中提取的结构复杂的物质,具有很大药用价值。它不仅含有有效成分,还含有毒性成分。经研究它的毒性与其化学结构有关。为了研究它们之间的关系,本文使用定量构效关系方法研究其化合物的量化参数与毒性之间的关系,先计算30种该类化合物的三维结构理化参数,以这些结构参数作为自变量,以毒性数据值作为因变量,并利用偏最小二乘判别分析方法建立模型。结果表明该模型具有良好的预测能力。
Diterpenoid alkaloids are structurally complex substances extracted from plants and have great medicinal value. It contains not only active ingredients but also toxic ingredients. Its toxicity has been related to its chemical structure. In order to study the relationship between them, the quantitative structure-activity relationship method was used to study the relationship between the quantitative parameters of the compounds and the toxicity. The physical and chemical parameters of three kinds of compounds were calculated firstly, and the structural parameters were used as the independent variables Toxicity data values were used as dependent variables and models were established using partial least squares discriminant analysis. The results show that the model has good predictive ability.