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Title: Pharmacophore modeling for the identification of small-molecule inhibitors of TACE
Authors: Liu, Li-Juan
Leung, Ka-Ho
Lin, Sheng
Chan, Daniel Shiu-Hin
Susanti, Dewi
Rao, Weidong
Chan, Philip Wai Hong
Ma, Dik-Lung
Leung, Chung-Hang
Keywords: Pharmacophore
Issue Date: 2014
Source: Liu, L.-J., Leung, K.-H., Lin, S., Chan, D. S.-H., Susanti, D., Rao, W., et al. (2014). Pharmacophore modeling for the identification of small-molecule inhibitors of TACE. Methods, 71, 92-97.
Series/Report no.: Methods
Abstract: Tumor necrosis factor α-converting enzyme (TACE) plays a critical role in diverse physiological processes such as inflammation, hematopoiesis, and development. In this study, a pharmacophore model constructed from a training set of TACE inhibitors was used to screen an in-house database of organic compounds, from which compound 1 emerged as a top candidate. In a cell-free assay, compound 1 inhibited TACE enzymatic activity in a dose-dependent manner. Moreover, compound 1 inhibited the production of soluble TNF-α in human acute monocytic leukemia THP-1 cells without impacting nitric oxide production, and exhibited anti-proliferative activity against THP-1 cells. We envisage that compound 1 may be employed as a useful scaffold for the development of more potent TACE inhibitors. This study also validates the use of pharmacophore modeling to identify enzyme inhibitors.
ISSN: 1046-2023
DOI: 10.1016/j.ymeth.2014.09.005
Schools: School of Physical and Mathematical Sciences 
Rights: © 2014 Elsevier Inc.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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