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

摘要：

The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twentyeight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain2. One of the inhibitors exhibited in vitro activity with an IC50 value of 2.4 μM. 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.

作者: Honglin Li Rolf Hilgenfeld Hualiang Jiang Jin Huang Lili Chen Xiaofeng Liu Tong Chen Jin Zhu Weiqiang Lu Xu Shen Jian Li

作者单位: School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China Drug Dis Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of Lubeck, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Mater

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 743-747

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）