Discovery of novel PRL-3 inhibitors based on the structure-based virtual screening

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Title
Discovery of novel PRL-3 inhibitors based on the structure-based virtual screening
Author(s)
H Park; S K Jung; Dae Gwin Jeong; Seong Eon Ryu; Seung Jun Kim
Bibliographic Citation
Bioorganic & Medicinal Chemistry Letters, vol. 18, no. 7, pp. 2250-2255
Publication Year
2008
Abstract
The inhibitors of phosphatase of regenerating liver-3 (PRL-3) have been shown to be useful as therapeutics for the treatment of cancer. We have been able to identify 12 novel PRL-3 inhibitors by means of the virtual screening with docking simulations under the consideration of the effects of ligand solvation in the scoring function. Because the newly identified inhibitors are structurally diverse and reveal a significant potency with IC50 values ranging from 10 to 50 μM, all of them can be considered for further development by structure-activity relationship or de novo design methods. Structural features relevant to the interactions of the newly identified inhibitors with the amino acid residues in the active site and the peripheral binding site of PRL-3 are discussed in detail.
Keyword
Anti-cancer agentsDockingInhibitorPRL-3Virtual screening
ISSN
0960-894X
Publisher
Elsevier
DOI
http://dx.doi.org/10.1016/j.bmcl.2008.03.013
Type
Article
Appears in Collections:
Division of Research on National Challenges > Infectious Disease Research Center > 1. Journal Articles
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