linagliptin与靶标DPP4作用机理及分子设计研究

Theoretical Studies on Interactions of linagliptin and DPP4

采用分子对接方法对目前刚刚上市的糖尿病抑制剂linagliptin与其靶标DDP4进行研究,建立了合理、有效的对接模型,获得了其活性口袋周围的环境分布情况。并根据这些结论进行了分子设计,对理论设计的新分子通过已建立的模型进行预测,其结果显示它具有比linagliptin更好的对接结合能。该研究结果可为实验工作者合成新药提供理论参考。

The molecular docking method was used to study the interactions linagliptin and DPP4. A reliable and ef- fective model was established. Based on the above regularities, three new molecules with higher energy of docking were theoretically designed and waiting for the support from experiment. These results can offer a theoretical reference for the pharmaceutical synthesis.