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    Proof of Principle that Molecular Modeling Followed by a Biophysical Experiment Can Develop Small Molecules that Restore Function to the Cardiac Thin Filament in the Presence of Cardiomyopathic Mutations

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    Author
    Szatkowski, Lukasz
    Lynn, Melissa L.
    Holeman, Teryn
    Williams, Michael R.
    Baldo, Anthony P.
    Tardiff, Jil C.
    Schwartz, Steven D.
    Affiliation
    Univ Arizona, Dept Med
    Univ Arizona, Dept Chem & Biochem
    Issue Date
    2019-04-09
    
    Metadata
    Show full item record
    Publisher
    AMER CHEMICAL SOC
    Citation
    Szatkowski, L., Lynn, M. L., Holeman, T., Williams, M. R., Baldo, A. P., Tardiff, J. C., & Schwartz, S. D. (2019). Proof of Principle that Molecular Modeling Followed by a Biophysical Experiment Can Develop Small Molecules that Restore Function to the Cardiac Thin Filament in the Presence of Cardiomyopathic Mutations. ACS Omega, 4(4), 6492-6501.
    Journal
    ACS OMEGA
    Rights
    Copyright © 2019 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    This article reports a coupled computational experimental approach to design small molecules aimed at targeting genetic cardiomyopathies. We begin with a fully atomistic model of the cardiac thin filament. To this we dock molecules using accepted computational drug binding methodologies. The candidates are screened for their ability to repair alterations in biophysical properties caused by mutation. Hypertrophic and dilated cardiomyopathies caused by mutation are initially biophysical in nature, and the approach we take is to correct the biophysical insult prior to irreversible cardiac damage. Candidate molecules are then tested experimentally for both binding and biophysical properties. This is a proof of concept study-eventually candidate molecules will be tested in transgenic animal models of genetic sarcomeric cardiomyopathies.
    Note
    Open access journal
    ISSN
    2470-1343
    DOI
    10.1021/acsomega.8b03340
    Version
    Final published version
    Sponsors
    NIH [HL136375]
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsomega.8b03340
    Scopus Count
    Collections
    UA Faculty Publications

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