蛋白激酶MPS1是纺锤体组装检查点的一个重要组成部分,其抑制剂有用于癌症治疗的潜力。本文运用3D-QSAR建模的方法对41个1氢-吡咯[3,2-c]吡啶类MPS1小分子抑制剂进行构效关系分析,研究了其结构与活性的关系。基于分子共同骨架叠合所得COMFA、COMSIA模型的Q2为0．86、0．779,R2为0．989、0．997,数据证明此模型具有较好的预测能力,可以较好地指导1氢-吡咯[3,2-c]吡啶类抑制剂的设计和改造,为设计新的活性更高的小分子抑制剂提供了可靠信息。%MPS1 is a crucial component of the spindle assembly signal checkpoint and MPS1 inhibitors have the potential for cancer therapy. In order to delve the relationship between its structure and activity,3D-QSAR was used to analyze the structure-activity re-lationship of 41 1H-Pyrrolo[3,2-c] pyridine MPS1 inhibitors. The result of COMFA and COMSIA models were Q2=0. 86,R2=0. 989;Q2=0. 779,R2=0. 997,respectively. It was proved that the model had good predictive ability to better guide the design and modification of 1H-pyrrolo[3,2-c]pyridine MPS1 inhibitors.
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