Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening
Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening
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通过基于结构的虚拟筛选鉴定新型 Falcipain-2 抑制剂作为潜在的抗疟药物
DOI：
10.1021/jm801622x
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发表时间：
2009-08-13
影响因子：
7.3
通讯作者：
Jiang, Hualiang
中科院分区：
文献类型：
--
作者：
Li, Honglin;Huang, Jin;Jiang, Hualiang
用两种不同的对接方法对恶性肿瘤蛋白酶-2筛选SPECS数据库，以鉴定结构不同的非肽抑制剂。从81个化合物中鉴定出28个非肽类分子为falcipain-2的潜在抑制剂，其中一个抑制剂的IC_（50）值为2.4 μ M。此外，相似性分析表明，通过大规模化学文库的虚拟筛选来发现具有相似空间形状的新型多样性falcipain-2抑制剂是可行的。
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.