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https://hdl.handle.net/2440/71364
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Type: | Journal article |
Title: | Molecular modeling: A search for a calpain inhibitor as a new treatment for cataractogenesis |
Author: | Stuart, B. Coxon, J. Morton, J. Abell, A. McDonald, D. Aitken, S. Jones, M. Bickerstaffe, R. |
Citation: | Journal of Medicinal Chemistry, 2011; 54(21):7503-7522 |
Publisher: | Amer Chemical Soc |
Issue Date: | 2011 |
ISSN: | 0022-2623 1520-4804 |
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 |
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. |
Keywords: | Lens, Crystalline Animals Sheep Cataract Macrocyclic Compounds Calpain Dipeptides Tissue Culture Techniques Amino Acid Sequence Catalytic Domain Protein Conformation Structure-Activity Relationship Mutation Models, Molecular Molecular Sequence Data Databases, Factual |
Rights: | Copyright © 2011 American Chemical Society |
DOI: | 10.1021/jm200471r |
Published version: | http://dx.doi.org/10.1021/jm200471r |
Appears in Collections: | Aurora harvest IPAS publications |
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