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采用比较分子力场分析(CoMFA)法,将40个类青蒿素的抗疟活性作了定量构效关系的研究。所得模型交叉验证系数q2为0．601,非交叉验证系数r2为0．982,标准偏差SE=0．140,F=302．246,其中立体场与静电场的贡献分别为33．0％和67．0％。CoMFA离散图表明,增大C13上取代基的体积以及增强O15上取代基的电负性等,都有利于提高化合物的抗疟活性。该模型的离散图为改造此类化合物的结构提供理论依据和研究方向。
Using the comparative molecular force field analysis (CoMFA) method, the 40 anti-malarial activities of artemisinin were studied by quantitative structure-activity relationship. The obtained model cross-validation coefficient q2 is 0.601, the non-cross-validation coefficient r2 is 0.982, the standard deviation SE is 0.140, F = 302.246, and the contributions of the three-dimensional field and the electrostatic field are 33.0% and 67.0%. Discrete CoMFA maps show that increasing the volume of substituents on C13 and enhancing the electronegativity of substituents on O15 are beneficial for improving the anti-malarial activity of the compounds. The discrete graph of this model provides the theoretical basis and research direction for the transformation of the structure of these compounds.