【摘要】 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。更多还原

【Abstract】 A series of 67 flavones in the database of NCI were screened for cytotoxicity in vitro 60-cell line human tumor assay.Comparative molecular field analysis(CoMFA) was performed on these flavones,and the statistic results(q~2= 0.599,r~2=0.919) indicate the stability and reasonable predictability of the 3D-dimensional quantitative structure-activity relationship(3D-QSAR) model. CoMFA contour maps of steric and electrostatic fields were derived which could directly observe the structure-activity relationship of the flavones.With the guidance of the obtained model,a few compounds with high predicted activity were designed.更多还原