Molecular modeling: A search for a calpain inhibitor as a new treatment for cataractogenesis
Date
2011
Authors
Stuart, B.
Coxon, J.
Morton, J.
Abell, A.
McDonald, D.
Aitken, S.
Jones, M.
Bickerstaffe, R.
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Advisors
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Journal article
Citation
Journal of Medicinal Chemistry, 2011; 54(21):7503-7522
Statement of Responsibility
Blair G Stuart, James M. Coxon, James D. Morton, Andrew D. Abell, D. Quentin McDonald, Steven G. Aitken, Matthew A. Jones and Roy Bickerstaffe
Conference Name
Abstract
Studies of 17 analoges of 3 (SJA6017) in an in silico calpain model are reconciled to measured IC(50) values against ovine calpain. The studies validate the potential of the "model" and criteria established for inhibition as a tool to select structures for synthesis to test as calpain inhibitors. Using this screening methodology of virtual libraries led us to synthesize several inhibitors including macrocycle 33, which in vitro sheep eye lens culture experiments showed to substantially slow opacification.
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Copyright © 2011 American Chemical Society