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Combination of QSAR and structure-based drug design approaches to | 29176
Journal of Proteomics & Bioinformatics

Journal of Proteomics & Bioinformatics
Open Access

ISSN: 0974-276X

+44 1223 790975

Combination of QSAR and structure-based drug design approaches to study the inhibition of Fyn kinase signaling pathway


5th International Conference on Proteomics & Bioinformatics

September 01-03, 2015 Valencia, Spain

Zineb Tarhda1, Aziz Yasri2 and Azeddine Ibrahimi1

1Mohammed V University, Morocco 2Oribase Pharma, France

Scientific Tracks Abstracts: J Proteomics Bioinform

Abstract :

The CD36 receptor plays a significant role in different stages of atherosclerosis pathology. The binding of �?²-amyloid on this receptor induces the activation of a signaling cascade responsible to the inflammatory response stimulating and the development of atherosclerotic plaque. This signal transduction pathway is mediated by two tyrosine kinase members of the Src family, Fyn and Lyn also MAP kinase and p44/42 thus the interruption of this signaling cascade by chemical inhibitors leading to the inhibition of the inflammatory response of macrophages to the �?²-amyloid and therfore the treatment of atherothrombotic disorders. High-performance bioinformatics and chemo-informatics tools were used in this work to study the inhibition of Fyn kinase in terms of structure-activity and structure-selectivity relationships. The present work consists of two parts; the first part is devoted to the Quantitative Structure- Activity Relationship (QSAR) study of Fyn kinase inhibitors. This study involves three main steps: The calculation of the descriptors, the construction of a QSAR model and the model validation. In the second part, we performed molecular docking to analyze the interaction between Fyn kinase in DFG-in and DFG-out conformations and their inhibitors. The obtained results have helped us to suggest an efficient scaffold of Fyn kinase inhibitor.

Biography :

Zineb Tarhda is currently pursuing PhD in Mohammed V University, Morocco.

Email: zineb.tarhda@um5s.net.ma

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