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 language | English |
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Journal | Journal of Medicinal Chemistry |
Volume | 52 |
Issue number | 15 |
Pages (from-to) | 4936-4940 |
Number of pages | 5 |
ISSN | 0022-2623 |
DOIs | |
Publication status | Published - 13.08.2009 |
Research Areas and Centers
- Academic Focus: Center for Infection and Inflammation Research (ZIEL)