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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 7
BKCSDE 34(7)
July 20, 2013

Title	Identification of Potent Leukocyte Common Antigen-Related Phosphatase Inhibitors via Structure-Based Virtual Screening
Author	Hwangseo Park, Pham Ngoc Chien, Ha-Jung Chun, Seong Eon Ryu,
Keywords	Virtual screening, Docking, LAR, Inhibitor, Drug design
Abstract	Leukocyte common antigen-related phosphatase (LAR) has been considered a promising target for the development of therapeutics for neurological diseases. Here, we report the first example for a successful application of the structure-based virtual screening to identify the novel small-molecule LAR inhibitors. Five of these inhibitors revealed micromolar inhibitory activities with the associated IC50 values ranging from 2 to 6 μM. Because the newly identified inhibitors were also screened for having desirable physicochemical properties as a drug candidate, they may serve as a starting point of the structure-activity relationship study to optimize the medical efficacy. Structural features relevant to the stabilization of the new inhibitors in the active site of LAR are discussed in detail.
Page	2006 - 2010
Full Text	PDF

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