PDE4/PDE7双重抑制剂的虚拟筛选研究  

Virtual screening research on PDE4/PDE7 dual-specific inhibitors

作　　者：陈喜[1,2] 陈慧慧 陆婷婷[1] 赵新筠[1] 湛昌国[2] CHEN Xi;CHEN Huihui;LU Tingting;ZHAO Xinyun;ZHAN Changguo(College of Chemistry and Material Science,Central China University for Nationalities,Wuhan 430074,China;College of Pharmacy,University of Kentucky,Lexington,KY 40536,USA)

机构地区：[1]中南民族大学化学与材料科学学院,武汉430074 [2]肯塔基大学药学院,列克星敦,肯塔基州40536

出　　处：《中南民族大学学报（自然科学版）》2019年第4期498-503,共6页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家自然科学基金资助项目(21273089)

摘　　要：为了从现有的药物数据库中寻找具有较好抑制活性的新型PDE4/PDE7双重抑制剂结构,联合应用OpenEye及AutoDock程序对自建的小分子数据库进行虚拟筛选,并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%.其中有两类化合物的活性高且结构新颖,其母体结构可作为先导结构,用于研发新型的PDE4/PDE7双重抑制剂.To find novel PDE4/PDE7 dual-specific inhibitor structures from existing drug database,virtual screening on a self-built small molecule database was performed by using OpenEye and AutoDock4 program.The hit molecules were then subjected to inhibitory activity tests against PDE4 and PDE7 enzymes.The results showed that 27 compounds were found to have significant PDE4/PDE7 inhibitory activities,some of which had an inhibitory rate of 100%.In addition,two kinds of compounds were found to have high activity and novel structure,and their parent structure may be used as a lead structure for the development of novel PDE4/PDE7 dual inhibitors.

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 

分 类 号：O641.3[理学—物理化学] R965.1[理学—化学]