【摘要】 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,—C₆-O₂-O₁-C₁₀-O₃-C₇-O₄-C₁₂-O₅-和C₁₆是抗疟活性的重要基团。更多还原

【Abstract】 Comparative molecular field analysis (CoMFA), a three-dimensional quantitative structure-activity relationship (3D-QSAR) paradigm, was used to study the correlations between the physicochemical properties and the in vitro activities of a series of ether and ester analogs of artemisinin . Four alignment models were used in the CoMFA investigation. The correlations derived from CoMFA analysis with the four alignments proved all to have good predictive values. The steric field predictive model of alignment B is accordant with the experimental results of Avery M A, et al: J Med Chem 1993; 36: 4264 - 75. The electrostatic field predictive results of alignments A, B, and C are consistent with our previous result of quantum chem-ical calculation. The highest r2cross of align-ment D, indicated that the side chain of -C6-O2-O1-C10-O3-C7-O4-C12-O5- and atom C16 are important groups of artemisinin analogs for antimalarial activity.更多还原