Stuart, B.Coxon, J.Morton, J.Abell, A.McDonald, D.Aitken, S.Jones, M.Bickerstaffe, R.2012-06-042012-06-042011Journal of Medicinal Chemistry, 2011; 54(21):7503-75220022-26231520-4804http://hdl.handle.net/2440/71364Studies 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.enCopyright © 2011 American Chemical SocietyLens, CrystallineAnimalsSheepCataractMacrocyclic CompoundsCalpainDipeptidesTissue Culture TechniquesAmino Acid SequenceCatalytic DomainProtein ConformationStructure-Activity RelationshipMutationModels, MolecularMolecular Sequence DataDatabases, FactualJournal article002013057510.1021/jm200471r0002964081000082-s2.0-8045516262118785Abell, A. [0000-0002-0604-2629]