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

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• 作者：Honglin Li ; Jin Huang ; Lili Chen ; Xiaofeng Liu ; Tong Chen ; Jin Zhu ; Weiqiang Lu ; Xu Shen ; Jian Li ; Rolf Hilgenfeld ; Hualiang Jiang
• 刊名：Journal of Medicinal Chemistry
• 出版年：2009
• 出版时间：August 13, 2009
• 年：2009
• 卷：52
• 期：15
• 页码：4936-4940
• 全文大小：775K
• 年卷期：v.52,no.15(August 13, 2009)
• ISSN：1520-4804

文摘

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 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.