【摘要】 黄酮类化合物对P糖蛋白外泵作用的抑制效果越来越引起人们的关注.使用偏最小二乘法(PLS)和M o lconnZ分子参数计算程序,首次成功地构建了特异性地结合到P糖蛋白NBD 2位点的黄酮类抑制剂的二维定量构效关系(2D-Q SAR)模型.所得到的模型(尤其是模型D)表现出良好的可靠性和预测性,较好地关联了该类化合物结构特点和其对P糖蛋白抑制活性.这些模型对进一步合成和开发黄酮类P糖蛋白抑制剂有指导作用.更多还原

【Abstract】 Inhibitory effects of the flavonoid derivatives on P-glycoprotein(P-gp)-mediated drug efflux have attracted more and more interest of researchers.By applying a computation method combining the partial least squares method and MolconnZ module,the structure-activity relationship of a series of the flavonoid inhibitors specifically binding to the NBD2 site of P-gp was conducted.All of the resultant models(especially the model D) inhibited proper reliability and predictability,which well correlated the structural features of these compounds with their inhibitory effects on P-gp.These models will be of value for further screening and developing the flavonoid-based P-gp inhibitors.更多还原