文献类型：期刊文献

英文题名：Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening

作者：Li, Honglin[1,2];Huang, Jin[1];Chen, Lili[2];Liu, Xiaofeng[2];Chen, Tong[1];Zhu, Jin[1];Lu, Weiqiang[1];Shen, Xu[2];Li, Jian[1];Hilgenfeld, Rolf[3];Jiang, Hualiang[1,2]

机构：[1]E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China;[3]Med Univ Lubeck, Ctr Struct & Cell Biol Med, Inst Biochem, D-23538 Lubeck, Germany

年份：2009

卷号：52

期号：15

起止页码：4936

外文期刊名：JOURNAL OF MEDICINAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000268661600036)】；

基金：This work was supported. by the National Natural Science Foundation of China (grants 20803022,30672539, and 90813005), the Shanghai Committee of Science and Technology (grants 07dz22004 and 08JC1407800), the 963 Hi-Tech Program of China (grants 2007AA02Z304, 2006AA020404, and 2007AA02Z 147), Shanghai Pujiang Program (grant PJ200700247), the 111 Project (grant B07023), the DFG (Hi 611/15-1), the Schleswig-Holstein Innovation Fund, and the DFG Cluster of Excellence "Inflammation at Interfaces". R.H. acknowledges continuous support by the Fonds der Chemischen Industrie.

语种：英文

摘要：The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twenty-eight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain-2, One of the inhibitors exhibited in vitro activity with an IC50 value of 2.4 mu M. Furthermore, the similarity analysis has demonstrated that it is feasible to find novel diverse falcipain-2 inhibitors with similar steric shape through virtual screening of large-scale chemical libraries.