PDE4/PDE7双重抑制剂的虚拟筛选研究
Virtual Screening Research on the PDE4/PDE7 Dual-specific Inhibitors
投稿时间:2019-02-24  修订日期:2019-02-24
DOI:
中文关键词: 磷酸二酯酶4  磷酸二酯酶7  双重抑制剂  虚拟筛选  活性测试
英文关键词: phosphodiesterase 4  phosphodiesterase 7  dual-specific  virtual screening  activity tests
基金项目:国家自然科学基金项目(面上项目,重点项目,重大项目)
作者单位E-mail
陈喜 化学与材料学院 ccnuchen@yahoo.com 
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中文摘要:
      目的 从现有的药物数据库中寻找发现具有较好抑制活性的PDE4/PDE7双重抑制剂结构。 方法 联合利用OpenEye以及AutoDock程序对自建的小分子数据库进行虚拟筛选,随后对筛选出来的分子进行PDE4/PDE7抑制活性测试。结果 得到27个有PDE4/PDE7双重抑制活性的化合物分子,其中有些化合物的抑制率能达到100%。 结论 有两类化合物的活性高且结构新颖,其母体结构作为先导结构,用于研发新型的PDE4/PDE7双重抑制剂。
英文摘要:
      Goal To find novel PDE4/PDE7 dual-specific inhibitor structures from existing drug database. Method Virtual screening on the our own database were performed by using OpenEye and AutoDock4 program. The hit molecules were then subjected to inhibitory activity tests against PDE4 and PDE7 enzymes. Results 33 compounds were found to have significant PDE4/PDE7 inhibitory activities. The inhibitory ratio of some of molecules reach 100% . Conclusion The structure of these molecules are novel and their inhibitory activities are high. Two Core structures can be used as leading compound in the development of PDE4/PDE7 dual-specific inhibitors.
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