Molecular modeling: A search for a calpain inhibitor as a new treatment for cataractogenesis

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dc.contributor.authorStuart, B.
dc.contributor.authorCoxon, J.
dc.contributor.authorMorton, J.
dc.contributor.authorAbell, A.
dc.contributor.authorMcDonald, D.
dc.contributor.authorAitken, S.
dc.contributor.authorJones, M.
dc.contributor.authorBickerstaffe, R.
dc.date.issued2011
dc.description.abstractStudies 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.
dc.description.statementofresponsibilityBlair G Stuart, James M. Coxon, James D. Morton, Andrew D. Abell, D. Quentin McDonald, Steven G. Aitken, Matthew A. Jones and Roy Bickerstaffe
dc.identifier.citationJournal of Medicinal Chemistry, 2011; 54(21):7503-7522
dc.identifier.doi10.1021/jm200471r
dc.identifier.issn0022-2623
dc.identifier.issn1520-4804
dc.identifier.orcidAbell, A. [0000-0002-0604-2629]
dc.identifier.urihttp://hdl.handle.net/2440/71364
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.rightsCopyright © 2011 American Chemical Society
dc.source.urihttps://doi.org/10.1021/jm200471r
dc.subjectLens, Crystalline
dc.subjectAnimals
dc.subjectSheep
dc.subjectCataract
dc.subjectMacrocyclic Compounds
dc.subjectCalpain
dc.subjectDipeptides
dc.subjectTissue Culture Techniques
dc.subjectAmino Acid Sequence
dc.subjectCatalytic Domain
dc.subjectProtein Conformation
dc.subjectStructure-Activity Relationship
dc.subjectMutation
dc.subjectModels, Molecular
dc.subjectMolecular Sequence Data
dc.subjectDatabases, Factual
dc.titleMolecular modeling: A search for a calpain inhibitor as a new treatment for cataractogenesis
dc.typeJournal article
pubs.publication-statusPublished

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