Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors = PTPMT1 탈인산화효소의 저해제 개발을 위한 구조기반 가상검색

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Title
Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors = PTPMT1 탈인산화효소의 저해제 개발을 위한 구조기반 가상검색
Author(s)
H Park; S Y Kim; A Kyung; Tae-Sung Yoon; S E Ryu; Dae Gwin Jeong
Bibliographic Citation
Bioorganic & Medicinal Chemistry Letters, vol. 22, no. 2, pp. 1271-1275
Publication Year
2012
Abstract
Dual-specificity protein tyrosine phosphatase localized to mitochondrion 1 (PTPMT1) has recently proved to be a promising therapeutic target for the treatment of type II diabetes. Herein we report the first example for a successful application of the structure-based virtual screening to identify the novel inhibitors of human PTPMT1. These inhibitors were computationally screened for having desirable physicochemical properties as a drug candidate and reveal a high potency with IC 50 values ranging from 0.7 to 17.3 μM. Therefore, they deserve consideration for further development by structure-activity relationship studies to optimize the antidiabetic activities. Structural features relevant to the stabilization of the newly identified inhibitors in the active site of PTPMT1 are addressed in detail.
Keyword
Antidiabetic agentsDockingInhibitorPTPMT1Virtual screening
ISSN
0960-894X
Publisher
Elsevier
DOI
http://dx.doi.org/10.1016/j.bmcl.2011.10.083
Type
Article
Appears in Collections:
Division of Biomedical Research > Disease Target Structure Research Center > 1. Journal Articles
Division of Research on National Challenges > Infectious Disease Research Center > 1. Journal Articles
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