【摘要】 选择20个3,4-二氢-1(1H)-异喹啉酮类gpIIb/IIIa受体抑制剂作为训练集,利用Catalyst软件包建立了gpIIb/IIIa受体抑制剂三维药效团模型.探讨了药效团作用模式.并通过建立的可靠性最佳的药效团模型(线性回归系数r=0.7715),从中草药数据库中虚拟筛选了gpIIb/IIIa受体抑制剂,通过实验活性测定得到了8个抑制ADP活化全血血小板聚集的IC50从40到100μmol·L-1的化合物,进一步证明了所建药效团模型的有效性.更多还原

【Abstract】 3D pharmacophore model was characterized using a training set of gpIIb/Ⅲa inhibitors which consisted of 20 3,4-dihydro-1(1H)-isoquinolinone-based antagonists by the Catalyst program. The best models (linear r=0.7715) were used as database search queries to identify active compounds for glycoprotein IIb/Ⅲa receptor from the Chinese herbal drugs database (CHDD) and eight active compounds were found by further activity-determined experiment. The validity of the pharmocophore model was proved further by the experimental results.更多还原