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PDE4/PDE7雙重抑制劑的虛擬篩選研究
Virtual Screening Research on the PDE4/PDE7 Dual-specific Inhibitors
投稿時間:2019-02-24  修訂日期:2019-02-24
DOI:
中文關鍵詞: 磷酸二酯酶4  磷酸二酯酶7  雙重抑制劑  虛擬篩選  活性測試
英文關鍵詞: phosphodiesterase 4  phosphodiesterase 7  dual-specific  virtual screening  activity tests
基金項目:國家自然科學基金項目(面上項目,重點項目,重大項目)
作者單位E-mail
陳喜 化學與材料學院 ccnuchen@yahoo.com 
摘要點擊次數: 331
全文下載次數: 0
中文摘要:
      目的 從現有的藥物數據庫中尋找發現具有較好抑制活性的PDE4/PDE7雙重抑制劑結構。 方法 聯合利用OpenEye以及AutoDock程序對自建的小分子數據庫進行虛擬篩選,隨后對篩選出來的分子進行PDE4/PDE7抑制活性測試。結果 得到27個有PDE4/PDE7雙重抑制活性的化合物分子,其中有些化合物的抑制率能達到100%。 結論 有兩類化合物的活性高且結構新穎,其母體結構作為先導結構,用于研發新型的PDE4/PDE7雙重抑制劑。
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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