Identification of Potent Leukocyte Common Antigen-Related Phosphatase Inhibitors via Structure-Based Virtual Screening
- Title
- Identification of Potent Leukocyte Common Antigen-Related Phosphatase Inhibitors via Structure-Based Virtual Screening
- Author
- 전하정
- Keywords
- Virtual screening; Docking; LAR; Inhibitor; Drug design
- Issue Date
- 2013-07
- Publisher
- KOREAN CHEMICAL SOC, 635-4 YEOGSAM-DONG, KANGNAM-GU, SEOUL 135-703, SOUTH KOREA
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 34, 7, 2006-2010
- Abstract
- Leukocyte common antigen-related phosphatase (LAP.) 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 LAP. inhibitors. Five of these inhibitors revealed micromolar inhibitory activities with the associated IC50 values ranging from 2 to 6 mu M. 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.
- URI
- http://koreascience.or.kr/article/ArticleFullRecord.jsp?cn=JCGMCS_2013_v34n7_2006http://hdl.handle.net/20.500.11754/45280
- ISSN
- 0253-2964
- DOI
- 10.5012/bkcs.2013.34.7.2006
- Appears in Collections:
- COLLEGE OF MEDICINE[S](의과대학) > MEDICINE(의학과) > Articles
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