TY - JOUR
T1 - Experimental and Computational Druggability Exploration of the 14-3-3ζ/SOS1pS1161PPI Interface
AU - Ballone, Alice
AU - Picarazzi, Francesca
AU - Prosser, Christine
AU - Davis, Jeremy
AU - Ottmann, Christian
AU - Mori, Mattia
PY - 2020/12/28
Y1 - 2020/12/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85096853321&partnerID=8YFLogxK
U2 - 10.1021/acs.jcim.0c00722
DO - 10.1021/acs.jcim.0c00722
M3 - Article
C2 - 33138374
AN - SCOPUS:85096853321
SN - 1549-9596
VL - 60
SP - 6555
EP - 6565
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 12
ER -