Abstract:
:S100B contributes to cell proliferation by binding the C terminus of p53 and inhibiting its tumor suppressor function. The use of multiple computational approaches to screen fragment libraries targeting the human S100B-p53 interaction site is reported. This in silico screening led to the identification of 280 novel prospective ligands. NMR spectroscopic experiments revealed specific binding at the p53 interaction site for a set of these compounds and confirmed their potential for further rational optimization. The X-ray crystal structure determined for one of the binders revealed key intermolecular interactions, thus paving the way for structure-based ligand optimization.
journal_name
ChemMedChemjournal_title
ChemMedChemauthors
Agamennone M,Cesari L,Lalli D,Turlizzi E,Del Conte R,Turano P,Mangani S,Padova Adoi
10.1002/cmdc.200900393subject
Has Abstractpub_date
2010-03-01 00:00:00pages
428-35issue
3eissn
1860-7179issn
1860-7187journal_volume
5pub_type
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