User:Suhaib

Drug design researcher in Epigenetic enzymes and Kinases. PhD in computational Drug Design.

The real focus of my work is using the structure-based methods, like Docking and Molecular Dynamics ( Amber and Gromacs), for developing and designing novel enzyme's Inhibitors. I was especially interested in the solvation problem and addressing it using the implicit solvents models (PBSA/GBSA scoring) or using some binding energies methods like Linear Interaction Energy.

The projects I worked with in Germany ,were connected to the epigenetic targets to find new inhibitors using virtual screening. Later, I moved to another research area : the problem of Kinase inhibitors' selectivity, using different cheminformatic methods, docking scores, physics-based binding energy estimation. predicting the right binding mode with the right protein conformation and the right prediction of the binding affinity are critical steps for developing selective kinase inhibitors which could be used in the treatment of many biological disorders connected to the cellular signal transduction.

Projects I worked with:

1- Overcoming the resistance of the targeted therapy of Mastocytosis/GIST by the mutation D816V of c-KIT protein tyrosine kinase 2- Understanding the selectivity of 1-Aza-9-Oxo-Flourene kinase inhibitors against GSK3beta/CDK2 kinases 3- Linear Interaction Energy and PBSA methods applied to the Kinases 4- Virtual screening for the discovery and optimizationt of novel Histone-Acetyltransferase inhibitors