This project aims to study, mainly using a computational approach, the interaction between MKK7 kinase domain and DTP3 peptide and to define a binding pocket onto MKK7. In particular the project is devoted to the elucidation of the the following points:
- the binding site of tripeptide DTP3, a potential new drug for Multiple Myeloma, within the MKK7 kinase domain;
- the atomic disposition of tripeptide in the DTP3 binding pocket and the atomic interactions of the MKK7 / DTP3 complex
Local installed algorithms and remote systems will be used, as servers and metaservers for the prediction of potential binding sites of small molecules on proteins.
Once the putative binding pocket has been defined with appropriate plausibility we will proceed to investigate the disposition of DTP3 in putative pocket/s using molecular docking approach, trying to predict the atomic details of this interaction. We will work in close collaboration with experimental groups to support and confirm the results we will obtain and even in order to allow an optimization of the docking protocol used. This interchange of predictions/results will allow to give remarkable plausibility to the final DTP3 / MKK7 interaction model and to the predicted interactions between the peptide and the protein, in order to profitably continue in the subsequent studies of DTP3 optimization as a potential new drug for the multiple myeloma
