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https://hdl.handle.net/2440/43291
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Type: | Journal article |
Title: | In silico screening and biological evaluation of inhibitors of Src-SH3 domain interaction with a proline-rich ligand |
Author: | Atatreh, N. Stojkoski, C. Smith, P. Booker, G. Dive, C. Frenkel, A. Freeman, S. Bryce, R. |
Citation: | Bioorganic and Medicinal Chemistry Letters, 2008; 18(3):1217-1222 |
Publisher: | Pergamon-Elsevier Science Ltd |
Issue Date: | 2008 |
ISSN: | 0960-894X 1464-3405 |
Statement of Responsibility: | Noor Atatreh, Cvetan Stojkoski, Phillippa Smith, Grant W. Booker, Caroline Dive, A. David Frenkel, Sally Freeman, and Richard A. Bryce |
Abstract: | 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. |
Keywords: | Quinolines Proline Crystallography, X-Ray Drug Screening Assays, Antitumor Combinatorial Chemistry Techniques Amino Acid Sequence Protein Binding Structure-Activity Relationship Models, Molecular Proto-Oncogene Proteins pp60(c-src) |
DOI: | 10.1016/j.bmcl.2007.11.115 |
Published version: | http://dx.doi.org/10.1016/j.bmcl.2007.11.115 |
Appears in Collections: | Aurora harvest Molecular and Biomedical Science publications |
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