Journal
CHEMMEDCHEM
Volume 2, Issue 4, Pages 515-521Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cmdc.200600288
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The binding of lymphocyte function-associated antigen-1 (LFA-1) to its ligand on endothelial cells, intercellular adhesion molecule-1 (ICAM-1), is a crucial step in the migration of leukocytes during the early stages of inflammation and is also involved in T-cell activation. In this paper, we report the identification of a series of novel antagonists of the LFA-1/ICAM-1 interaction using ligand-based virtual screening (VS), analogue design, and structure-activity relationship (SAR) analysis. Candidate compounds were evaluated in protein binding and cell adhesion assays. Experimental evaluation of only 25 candidates selected from a pool of similar to 2.5 million database compounds identified on initial hit that could be expanded and converted into a lead that effectively blocked the interaction between LFA-1 and ICAM-7.
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