有抗疟活性的丙烯酰胺类化合物的合成和三维定量构效关系研究

Synthesis of propenamides with anti-malarial activities and 3D-QSAR study

摘要: 目的研究丙烯酰胺类化合物抗疟活性的三维构效关系。方法采用比较分子力场分析(CoMFA)方法。结果分别建立了丙烯酰胺类化合物抑制氯喹耐药疟原虫株(W2)和抑制氯喹敏感疟原虫株(D6)活性的三维构效关系。结论抗氯喹耐药疟原虫株活性主要与化合物的立体因素有关,而抗氯喹敏感疟原虫株的活性与化合物的立体因素以及电性因素同时相关。

Abstract: AimTo establish 3D QSAR model of propenamides with anti-malarial activities. Methods Chemical synthesis combined with comparative molecular field analysis (CoMFA). ResultsGenerated QSAR models for activities of inhibiting chloroquine resistive malaria (W2) and chloroquine sensitive malaria (D6). ConclusionThe activity of anti-W2 depends mostly on steric interaction and the activity of anti-D6 depends on both steric and electrostatic interaction.