Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B

[Image: see text] Molecular dynamics simulations of the pentamidine–S100B complex, where two molecules of pentamidine bind per monomer of S100B, were performed in an effort to determine what properties would be desirable in a pentamidine-derived compound as an inhibitor for S100B. These simulations...

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Bibliographic Details
Main Authors: McKnight, Laura E., Raman, E. Prabhu, Bezawada, Padmavani, Kudrimoti, Sucheta, Wilder, Paul T., Hartman, Kira G., Godoy-Ruiz, Raquel, Toth, Eric A., Coop, Andrew, MacKerell, Alexander D., Weber, David J.
Format: Artigo
Language:Inglês
Published: American Chemical Society 2012
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3524579/
https://ncbi.nlm.nih.gov/pubmed/23264854
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ml300166s
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