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运用三维定量结构—活性关系分析方法—比较分子力场分析法(CoMFA),研究了青蒿素醚类和酯类衍生物的理化性质与抗疟活性的关系。选用的四种分子重叠模型,其计算结果均有较强的预测能力,其中模型B得到的分子立体场分布与Avery等的实验结果一致;模型A、B和C的静电场分布计算结果与我们的量子化学计算结果一致;模型D的预测结果表明,—C_6-O_2-O_1-C_(10)-O_3-C_7-O_4-C_(12)-O_5-和C_(16)是抗疟活性的重要基团。
The relationship between the physico-chemical properties of artemisinin ethers and ester derivatives and their anti-malarial activity was studied by using three-dimensional quantitative structure-activity relationship analysis method-comparative molecular force field analysis (CoMFA). The four molecular overlap models selected have strong predictive ability. The distribution of the molecular stereo field obtained by model B is consistent with the experimental results of Avery et al. The calculation results of the electrostatic field distributions of models A, B and C are in agreement with our The results of model D showed that C_6-O_2-O_1-C_ (10) -O_3-C_7-O_4-C_ (12) -O_5- and C_ (16) are important for anti-malarial activity Group.