title: Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening.
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 microM. 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.
authors: School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors: Honglin
authors: H
authors: Li
authors: Jin
authors: J
authors: Huang
authors: Lili
authors: L
authors: Chen
authors: Xiaofeng
authors: X
authors: Liu
authors: Tong
authors: T
authors: Chen
authors: Jin
authors: J
authors: Zhu
authors: Weiqiang
authors: W
authors: Lu
authors: Xu
authors: X
authors: Shen
authors: Jian
authors: J
authors: Li
authors: Rolf
authors: R
authors: Hilgenfeld
authors: Hualiang
authors: H
authors: Jiang
mesh_terms: D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D003546:Cysteine Endopeptidases / Q000737:chemistry; D015853:Cysteine Proteinase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D019992:Databases as Topic; D008958:Models, Molecular; D013329:Structure-Activity Relationship
chemical_list: D000962:Antimalarials; D015853:Cysteine Proteinase Inhibitors; D003546:Cysteine Endopeptidases; C416224:falcipain 2