Experimental and Computational Druggability Exploration of the 14-3-3ζ/SOS1pS1161PPI Interface

Alice Ballone, Francesca Picarazzi, Christine Prosser, Jeremy Davis, Christian Ottmann, Mattia Mori (Corresponding author)

Research output: Contribution to journalArticleAcademicpeer-review

1 Citation (Scopus)

Abstract

The exploration of the druggability of certain protein-protein interactions (PPIs) still remains a challenging task in drug discovery. Here, we present a case study using the 14-3-3-PPI, showing how small molecules can be located that are able to modulate this key oncogenic pathway. A workflow embracing biophysical techniques and MD simulations was developed to evaluate the potential of a 14-3-3ζ PPI system to bind new tool compounds. The significance of the use of computational approaches to compensate for the limitations of experimental techniques is demonstrated.

Original languageEnglish
Pages (from-to)6555–6565
Number of pages11
JournalJournal of Chemical Information and Modeling
Volume60
Issue number12
Early online date2 Nov 2020
DOIs
Publication statusPublished - 28 Dec 2020

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