文献类型：期刊文献

英文题名：Identification of diverse natural products as falcipain-2 inhibitors through structure-based virtual screening

作者：Wang, Liyan[1];Zhang, Shoude[1];Zhu, Junsheng[1];Zhu, Lili[1];Liu, Xiaofeng[1];Shan, Lei[2];Huang, Jin[1];Zhang, Weidong[2];Li, Honglin[1]

机构：[1]E China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Second Mil Med Univ, Sch Pharm, Dept Phytochem, Shanghai 200433, Peoples R China

年份：2014

卷号：24

期号：5

起止页码：1261

外文期刊名：BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000331705200002)】；

基金：This work is supported by the National Natural Science Foundation of China (Grants 81230090, 81222046, 21173076, 81102375 and 81102420), the Innovation Program of Shanghai Municipal Education Commission (Grant 10ZZ41), the Shanghai Committee of Science and Technology (Grant 12401900801), the Twelfth Five-Year National Science & Technology Support Program (Grant 2012BAI29B06).

语种：英文

外文关键词：Falcipain-2 inhibitors; Natural products; Virtual screening; Antimalarial drug

摘要：Ten natural compounds are successfully identified as falcipain-2 (FP-2) inhibitors from our in-house natural products database using structure-based virtual screening, which show moderate inhibitory activities against FP-2 with IC50 values ranging from 3.18 to 68.19 lM. While one of the inhibitors (compound 5) also exhibits in vitro antiplasmodial activity against chloroquine sensitive strain (3D7) and chloroquine resistant strain (Dd2) of Plasmodium falciparum in the micromolar range (IC(50)s = 5.54 mu M and 4.05 mu M against 3D7 cells and Dd2 cells, respectively). Furthermore, the predicted binding poses are analyzed to explain the structure-activity relationships, which will be helpful for further structural modifications. (c) 2014 Elsevier Ltd. All rights reserved.