Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1
- Authors
- Park, Hwangseo; Park, So Ya; Ryu, Seong Eon
- Issue Date
- Feb-2013
- Publisher
- ELSEVIER SCIENCE INC
- Keywords
- Homology modeling; Virtual screening; Slingshot phosphatase 1; Docking; Inhibitor
- Citation
- JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v.39, pp.65 - 70
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Volume
- 39
- Start Page
- 65
- End Page
- 70
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/163504
- DOI
- 10.1016/j.jmgm.2012.10.008
- ISSN
- 1093-3263
- Abstract
- Although slingshot phosphatase 1 (SSH1) proved to be a promising target for the development of therapeutics for the treatment of vascular diseases and cancers, no small-molecule inhibitor has been reported so far. We have been able to identify eight novel inhibitors of SSH1 through the computer-aided drug design protocol involving homology modeling of SSH1 structure, virtual screening of a large chemical library with docking simulations, and in vitro enzyme assays. The identified inhibitors revealed high potencies with the associated IC50 values ranging from 2.8 to 12.7 mu M and were also screened for having desirable physicochemical properties as a drug candidate. Therefore, they deserve consideration for further development by structure-activity relationship studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the inhibitors in the active site of SSH1 are discussed in detail.
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