In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand.

In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand. Research Abstract Details 

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In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand. Abstract Text:

Noor Atatreh,Cvetan Stojkoski,Phillippa Smith,Grant W Booker,Caroline Dive,A David Frenkel,Sally Freeman,Richard A Bryce,Noor Atatreh,Cvetan Stojkoski,Phillippa Smith,Grant W Booker,Caroline Dive,A David Frenkel,Sally Freeman,Richard A Bryce,

Src signalling and transduction are directly involved in cell growth, cell cycle, malignant transformation and cell migration, providing therapeutic opportunities through inhibition of Src. Here we report virtual screening for novel compounds that inhibit the Src-SH3 protein-protein interaction with a proline-rich peptide ligand. Computational docking of the ZINC compound database was performed using GOLD. Top-scoring compounds were assayed using a fluorescence polarization-based assay. A benzoquinoline derivative showed micromolar inhibition of binding between Src-SH3 and the proline-rich peptide. Several analogues were subsequently assayed showing the requirement of a linker between the benzoquinoline and phenyl rings, and electron donating substituents on the phenyl ring.

In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand. Publishing Authors By Initials

N Atatreh,C Stojkoski,P Smith,GW Booker,C Dive,AD Frenkel,S Freeman,RA Bryce,N Atatreh,C Stojkoski,P Smith,GW Booker,C Dive,AD Frenkel,S Freeman,RA Bryce,

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In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Bioorganic & medicinal chemistry letters

VOLUME: 18

Page Numbers: 1217-22

Journal Abbreviation: Bioorg. Med. Chem. Lett.

ISSN: 1464-3405

DAY: 4

MONTH: 12

YEAR: 2007

In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand. Information

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LANGUAGE: eng

NlmUniqueID: 9107377

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Grant and Affiliation Information for In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand.

AFFILIATION: School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester M13 9PT, UK.

Country: England

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MEDLINETA: Bioorg Med Chem Lett

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