从NCI数据库中,筛选出67个与矢车菊黄素类似的天然黄酮化合物。采用CoMFA方法研究其构效关系,构建CoMFA模型,其模型相关系数为q~2=0.599,r~2=0.919,验证模型的预测能力和拟合能力较好。通过分子场等势图,可直观分子周围立体和静电特征对化合物活性的影响,为设计高活性黄酮衍生物提供理论依据。 From the NCI database, 67 natural flavonoids similar to cyanidin were screened out. The CoMFA method was used to study the structure-activity relationship, and the CoMFA model was built. The correlation coefficient of the model was q ~ 2 = 0.599, r ~ 2 = 0.919. The predictive ability and fitting ability of the validation model were better. Through the potential field diagram of the molecular field, the influence of the three-dimensional and electrostatic characteristics around the molecule on the activity of the compound can be intuitively provided, providing a theoretical basis for the design of highly active flavonoid derivatives.