PARP14催化结构域抑制剂的虚拟筛选

Virtual screening of PARP14 catalytic domain inhibitors

目的通过虚拟筛选获得目标化合物,为靶向PARP14催化结构域抗肿瘤药物研发提供潜在先导化合物。方法采用SYBYL-X 2.0软件对自主构建化合物库进行虚拟筛选,获得与靶标结合良好的目标化合物,分析其复合物模拟三维结构与分子互作机制。结果成功获得14个目标化合物(Total score≥6分,Cscore≥4分),选取5个代表化合物,其主要通过氢键作用与PARP14催化结构域紧密联结。结论成功获得14个目标化合物,为靶向PARP14催化结构域抗肿瘤药物研发提供潜在先导化合物。

Objective To obtain the target compounds by virtual screening,so as to provide potential lead compounds for development of anti-cancer drug targeting to PARP14 catalytic domain.Methods SYBYL-X 2.0 software was used for the virtual screening of self-constructed compound library in order to obtain the target compounds with good binding to the target.The 3D structure and molecular interaction mechanism of simulated complex were analyzed.Results Fourteen target compounds(Total score≥6 points,Cscore≥4 points)were successfully obtained,and five representative compounds were selected,which were closely linked to PARP14 catalytic domain through hydrogen bonding.Conclusion Fourteen target compounds were successfully obtained,which would provide potential lead compounds for development of anti-cancer drug targeting to PARP14 catalytic domain.