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 ESR Project 15: “In silico” design of targeted chemical libraries to regulate Tribbles action.

juan

Juan Salamanca

 

The purpose of this project is to discover small molecules that regulate tribbles (TRIB) action. The project will combine protein-protein interaction network analysis along with protein structure prediction. Protein protein interactions are of vital importance on cells, since most of the functions are carried out by the interactions between proteins. Therefore, we will study some of the most important partners of TRIB in order to elucidate their structure and function.

Within the context of TRIB’s action it has been reported the importance of these proteins in controlling immunity, energy homeostasis and cancer development. TRIB can interact with different partners involved in different cellular pathways, making them an interesting target for drug design and therapeutic treatments. In this sense, the biological pathways involving TRIB will be merged with different chemical databases of bioactive molecules. The resulting structures models along with the previous obtained databases will be used to build focused chemical libraries enriched with active molecules. The final objective will be to carry out virtual screening and detect active molecules.

The first part of the project will be focused on gathering information and the assembly of the protein interaction networks involving TRIB. In this part we will use different state of the art methods for the protein protein interaction and structure prediction.

Then, still in silico, we will select potential regulators of TRIB based on the chemical libraries. Finally, all the computational information collected will be useful to select some molecules to experimentally validate their activity. The experimental part of the project will be carried out in the University of Sheffield under the supervision of Dr Endre Kiss-Toth from the department of Infection, Immunity and cardiovascular Disease.