Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening

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

*Corresponding author for this work
49 Citations (Scopus)

Abstract

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.

Original languageEnglish
JournalJournal of Medicinal Chemistry
Volume52
Issue number15
Pages (from-to)4936-4940
Number of pages5
ISSN0022-2623
DOIs
Publication statusPublished - 13.08.2009

Research Areas and Centers

  • Academic Focus: Center for Infection and Inflammation Research (ZIEL)

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