6-[4-(取代哌嗪基)苯基]-4,5-二氢-3(2H)-哒嗪酮类化合物的三维定量构效关系研究
3 D-QSAR Study of a Series of 6-[4-Substituted-piperazinyl) phenyl]-4,5-Dihydro-3(2H)-Pyridazinones
-
摘要: 本文采用比较分子力场分析法(CoMFA),系统研究了自行合成的34个6-[4-(取代哌嗪基)苯基]-4,5-二氢-3(2H)-哒嗪酮类化合物和参比化合物CCI-17810的三维定量构效关系。所建立CoMFA模型的交叉相关系数q2值为0.663,具有较强的预测能力。利用CoMFA模型的三维等值线图直观地解释了化合物的构效关系,阐明了化合物结构中哌嗪末端N原子上不同取代基对抗血小板聚集活性的影响,为进一步结构优化提供了重要信息。Abstract: Three dimensional structure-activity relationship(3D-QSAR) has been studied on a series of 6-[4-Substituted-piperazinyl) phenyl]-4,5-Dihydro-3(2H)-Pyridazinones by using.Using comparative molecular field analysis(CoMFA).The resulting CoMFA model had a cross validated coeffiecient q2 of 0.663 respectively,which showed a strong predictive ability.The 3D contour maps of CoMFA provided a smooth and interpretable explanation of the structure-antiplatelet aggregation activity relationship for the compounds.The analysis of the 3D contour plots permitted interesting conclusions about the effects of different substituent groups at the position of the N atom on the terminal of piperazidine group on the antiplatelet aggregation activity,which will guide the design of novel antiplatelet aggregation compounds with relatively high activity.
-
Key words:
- pyridazinone /
- antiplatelet aggregation /
- CoMFA /
- 3D-QSAR
计量
- 文章访问数: 1841
- HTML全文浏览量: 164
- PDF下载量: 606
- 被引次数: 0